5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde

C40H37Br4ClFN9O3 — CID 157341033

IUPAC5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde
SMILESBrc1ccc2[nH]ncc2c1.CCl.Cn1cc2cc(Br)ccc2n1.Cn1ncc2cc(Br)ccc21.Cn1ncc2cc(C=O)ccc21.NO.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C9H8N2O.2C8H7BrN2.C7H4BrFO.C7H5BrN2.CH3Cl.H3NO/c1-11-9-3-2-7(6-12)4-8(9)5-10-11;1-11-5-6-4-7(9)2-3-8(6)10-11;1-11-8-3-2-7(9)4-6(8)5-10-11;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;2*1-2/h2-6H,1H3;2*2-5H,1H3;1-4H;1-4H,(H,9,10);1H3;2H,1H2
InChIKeyBGJXURPQYGDEOE-UHFFFAOYSA-N
MW1065.86 g/mol
LogP10.97
Rot. Bonds2

About 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde

5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde (PubChem CID 157341033) has the molecular formula C40H37Br4ClFN9O3 and a molecular weight of 1065.86 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde
PubChem CID157341033
Molecular FormulaC40H37Br4ClFN9O3
Molecular Weight1065.86 g/mol
Exact Mass1060.94
IUPAC Name5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde
SMILESBrc1ccc2[nH]ncc2c1.CCl.Cn1cc2cc(Br)ccc2n1.Cn1ncc2cc(Br)ccc21.Cn1ncc2cc(C=O)ccc21.NO.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C9H8N2O.2C8H7BrN2.C7H4BrFO.C7H5BrN2.CH3Cl.H3NO/c1-11-9-3-2-7(6-12)4-8(9)5-10-11;1-11-5-6-4-7(9)2-3-8(6)10-11;1-11-8-3-2-7(9)4-6(8)5-10-11;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;2*1-2/h2-6H,1H3;2*2-5H,1H3;1-4H;1-4H,(H,9,10);1H3;2H,1H2
InChIKeyBGJXURPQYGDEOE-UHFFFAOYSA-N
XLogP10.97
TPSA162.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.86
LogP ≤ 510.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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dipotassium;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydride;hydroxylamine;methane;1-methylindazole-5-carbaldehyde;oxido formate
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CID 159147841
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sodium;5-bromo-6-fluoro-1H-indazole;5-bromo-6-fluoro-1-methylindazole;6-fluoro-1-methylindazole-5-carbaldehyde;hydride;iodomethane;methane;molecular hydrogen
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5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;1-methylindazole-5-carbaldehyde
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5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 162204210
5-bromo-2,3-difluorobenzaldehyde;1-(5-bromo-2,3-difluorophenyl)-N-methoxymethanimine;5-bromo-7-fluoro-1H-indazole;5-bromo-7-fluoro-2-methylindazole;7-fluoro-2-methylindazol-5-amine;N-(7-fluoro-2-methylindazol-5-yl)-1,1-diphenylmethanimine;hydrochloride
CID 168398394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde?
The IUPAC name of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde (CID 157341033) is 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde.
What is the SMILES notation for 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde?
The canonical SMILES for 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde is Brc1ccc2[nH]ncc2c1.CCl.Cn1cc2cc(Br)ccc2n1.Cn1ncc2cc(Br)ccc21.Cn1ncc2cc(C=O)ccc21.NO.O=Cc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde?
The InChIKey is BGJXURPQYGDEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.2C8H7BrN2.C7H4BrFO.C7H5BrN2.CH3Cl.H3NO/c1-11-9-3-2-7(6-12)4-8(9)5-10-11;1-11-5-6-4-7(9)2-3-8(6)10-11;1-11-8-3-2-7(9)4-6(8)5-10-11;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;2*1-2/h2-6H,1H3;2*2-5H,1H3;1-4H;1-4H,(H,9,10);1H3;2H,1H2.
What are the key properties of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde?
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde has a molecular weight of 1065.86 g/mol, XLogP of 10.97, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde is sourced from PubChem (CID 157341033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).