4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde

C11H10BrNO — CID 123978366

IUPAC4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde
SMILESC=C/C=N/c1c(C=O)ccc(Br)c1C
InChIInChI=1S/C11H10BrNO/c1-3-6-13-11-8(2)10(12)5-4-9(11)7-14/h3-7H,1H2,2H3/b13-6+
InChIKeyOKKPEAHWYRBZHV-AWNIVKPZSA-N
MW252.11 g/mol
LogP3.46
Rot. Bonds3

About 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde

4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde (PubChem CID 123978366) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde.

Molecular Properties

Compound Name4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde
PubChem CID123978366
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde
SMILESC=C/C=N/c1c(C=O)ccc(Br)c1C
InChIInChI=1S/C11H10BrNO/c1-3-6-13-11-8(2)10(12)5-4-9(11)7-14/h3-7H,1H2,2H3/b13-6+
InChIKeyOKKPEAHWYRBZHV-AWNIVKPZSA-N
XLogP3.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-fluoro-3-methylbenzaldehyde
CID 99769903
4-bromo-2-tert-butylsulfanyl-3-methylbenzaldehyde
CID 175381765
3-bromo-2-methylbenzaldehyde;methoxymethane
CID 142299321
3,4-dimethyl-2-nitrosobenzaldehyde
CID 54179855
6-bromo-7-methyl-1-benzothiophene-3-carbaldehyde
CID 620689
4-bromo-2-(ethylideneamino)-3-methylaniline
CID 177179765
7-bromo-1,2,3-trimethylindole-4-carbaldehyde
CID 82379810
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
CID 158185704
3-amino-5-bromo-2,4-dimethylbenzaldehyde
CID 129108724
3-bromo-2-methylbenzaldehyde;N-methoxy-N-methylmethanamine
CID 144635456
6-bromo-3-ethenyl-2-[(Z)-prop-1-enyl]benzaldehyde
CID 143407181

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde?
The IUPAC name of 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde (CID 123978366) is 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde.
What is the SMILES notation for 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde?
The canonical SMILES for 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde is C=C/C=N/c1c(C=O)ccc(Br)c1C.
What is the InChIKey of 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde?
The InChIKey is OKKPEAHWYRBZHV-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-3-6-13-11-8(2)10(12)5-4-9(11)7-14/h3-7H,1H2,2H3/b13-6+.
What are the key properties of 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde?
4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde has a molecular weight of 252.11 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-2-(prop-2-enylideneamino)benzaldehyde is sourced from PubChem (CID 123978366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).