5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde

C17H11BrCl4N4O — CID 158240739

IUPAC5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde
SMILESCn1nc2ccc(Br)c(Cl)c2c1Cl.Cn1nc2ccc(C=O)c(Cl)c2c1Cl
InChIInChI=1S/C9H6Cl2N2O.C8H5BrCl2N2/c1-13-9(11)7-6(12-13)3-2-5(4-14)8(7)10;1-13-8(11)6-5(12-13)3-2-4(9)7(6)10/h2-4H,1H3;2-3H,1H3
InChIKeyGFMTVMQWNPQXEA-UHFFFAOYSA-N
MW509.02 g/mol
LogP6.34
Rot. Bonds1

About 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde

5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde (PubChem CID 158240739) has the molecular formula C17H11BrCl4N4O and a molecular weight of 509.02 g/mol. Its IUPAC name is 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde
PubChem CID158240739
Molecular FormulaC17H11BrCl4N4O
Molecular Weight509.02 g/mol
Exact Mass505.89
IUPAC Name5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde
SMILESCn1nc2ccc(Br)c(Cl)c2c1Cl.Cn1nc2ccc(C=O)c(Cl)c2c1Cl
InChIInChI=1S/C9H6Cl2N2O.C8H5BrCl2N2/c1-13-9(11)7-6(12-13)3-2-5(4-14)8(7)10;1-13-8(11)6-5(12-13)3-2-4(9)7(6)10/h2-4H,1H3;2-3H,1H3
InChIKeyGFMTVMQWNPQXEA-UHFFFAOYSA-N
XLogP6.34
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-chloro-3-fluoro-2-methylindazole
CID 164860407
5-bromo-4-chloro-2-methylindazole;4-chloro-2-methylindazole-5-carbaldehyde
CID 167692123
7-chloro-1-methylindazole-6-carbaldehyde
CID 117109713
(5-bromo-4-chloro-2-methylindazol-3-yl)methoxy-tert-butyl-dimethylsilane
CID 147425295
5-bromo-4-chloro-2-ethyl-3-fluoroindazole
CID 146307953
3-chloro-2,4-dimethylindazole
CID 84718438
2,3-dimethylindazole-4-carbaldehyde
CID 84717514
4-methoxy-2,3-dimethylindazole-5-carbaldehyde
CID 117110344
3-bromo-1-methylindazole-4-carbaldehyde
CID 83824674
7-bromo-1,2,3-trimethylindole-4-carbaldehyde
CID 82379810
5-bromo-4-fluoro-2-methyl-3-propan-2-ylindazole
CID 135202630
6-bromo-2,4,5-trichloroquinazoline
CID 151283546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde?
The IUPAC name of 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde (CID 158240739) is 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde.
What is the SMILES notation for 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde?
The canonical SMILES for 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde is Cn1nc2ccc(Br)c(Cl)c2c1Cl.Cn1nc2ccc(C=O)c(Cl)c2c1Cl.
What is the InChIKey of 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde?
The InChIKey is GFMTVMQWNPQXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O.C8H5BrCl2N2/c1-13-9(11)7-6(12-13)3-2-5(4-14)8(7)10;1-13-8(11)6-5(12-13)3-2-4(9)7(6)10/h2-4H,1H3;2-3H,1H3.
What are the key properties of 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde?
5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde has a molecular weight of 509.02 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dichloro-2-methylindazole;3,4-dichloro-2-methylindazole-5-carbaldehyde is sourced from PubChem (CID 158240739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).