benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde

C30H34BrN3O4 — CID 159753015

IUPACbenzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde
SMILESCC.CC.Cc1ccc(C=O)cn1.O=Cc1ccc(Br)nc1.O=Cc1ccccc1.O=Cc1cccnc1
InChIInChI=1S/C7H7NO.C7H6O.C6H4BrNO.C6H5NO.2C2H6/c1-6-2-3-7(5-9)4-8-6;8-6-7-4-2-1-3-5-7;7-6-2-1-5(4-9)3-8-6;8-5-6-2-1-3-7-4-6;2*1-2/h2-5H,1H3;1-6H;1-4H;1-5H;2*1-2H3
InChIKeyNDWVMTPFQMHSFL-UHFFFAOYSA-N
MW580.52 g/mol
LogP7.30
Rot. Bonds4

About benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde

benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde (PubChem CID 159753015) has the molecular formula C30H34BrN3O4 and a molecular weight of 580.52 g/mol. Its IUPAC name is benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde.

Molecular Properties

Compound Namebenzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde
PubChem CID159753015
Molecular FormulaC30H34BrN3O4
Molecular Weight580.52 g/mol
Exact Mass579.17
IUPAC Namebenzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde
SMILESCC.CC.Cc1ccc(C=O)cn1.O=Cc1ccc(Br)nc1.O=Cc1ccccc1.O=Cc1cccnc1
InChIInChI=1S/C7H7NO.C7H6O.C6H4BrNO.C6H5NO.2C2H6/c1-6-2-3-7(5-9)4-8-6;8-6-7-4-2-1-3-5-7;7-6-2-1-5(4-9)3-8-6;8-5-6-2-1-3-7-4-6;2*1-2/h2-5H,1H3;1-6H;1-4H;1-5H;2*1-2H3
InChIKeyNDWVMTPFQMHSFL-UHFFFAOYSA-N
XLogP7.30
TPSA106.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2,2':6',2''-Terpyridine]-4'-carbaldehyde
CID 11276986
Terpyridine dialdehyde
CID 140390499
1-(6-bromo-pyridin-2-ylmethyl)-3-(5,6-dimethyl-pyridine-3-carbonyl)-6-fluoro-1H-quinolin-4-one
CID 57754608
1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one
CID 143621639
2-Bromo-5-(trifluoromethyl)pyridine;1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157050865
2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
CID 157165928
5-Bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 157282229
2-Bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161426927
1-(6-Bromo-3-pyridinyl)ethanone;1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanone
CID 163521177
(5-Bromo-2-fluoro-3-pyridinyl)-[5-(3-methyl-2-pyridinyl)-2-pyridinyl]methanone
CID 170546173
2,5-Dipyridin-3-ylpyridine-3-carbaldehyde
CID 101526144
5-Bromo-2-pyridin-3-ylpyridine-3-carbaldehyde
CID 101526147

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde?
The IUPAC name of benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde (CID 159753015) is benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde.
What is the SMILES notation for benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde?
The canonical SMILES for benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde is CC.CC.Cc1ccc(C=O)cn1.O=Cc1ccc(Br)nc1.O=Cc1ccccc1.O=Cc1cccnc1.
What is the InChIKey of benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde?
The InChIKey is NDWVMTPFQMHSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C7H6O.C6H4BrNO.C6H5NO.2C2H6/c1-6-2-3-7(5-9)4-8-6;8-6-7-4-2-1-3-5-7;7-6-2-1-5(4-9)3-8-6;8-5-6-2-1-3-7-4-6;2*1-2/h2-5H,1H3;1-6H;1-4H;1-5H;2*1-2H3.
What are the key properties of benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde?
benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde has a molecular weight of 580.52 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;6-bromopyridine-3-carbaldehyde;ethane;6-methylpyridine-3-carbaldehyde;pyridine-3-carbaldehyde is sourced from PubChem (CID 159753015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).