2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde

C14H10BrNO4 — CID 175450358

IUPAC2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(-c2ccccc2C=O)cc1Br
InChIInChI=1S/C14H10BrNO4/c1-20-14-7-13(16(18)19)11(6-12(14)15)10-5-3-2-4-9(10)8-17/h2-8H,1H3
InChIKeyNYEJSDVKBDCQTC-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.85
Rot. Bonds4

About 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde

2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde (PubChem CID 175450358) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
PubChem CID175450358
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(-c2ccccc2C=O)cc1Br
InChIInChI=1S/C14H10BrNO4/c1-20-14-7-13(16(18)19)11(6-12(14)15)10-5-3-2-4-9(10)8-17/h2-8H,1H3
InChIKeyNYEJSDVKBDCQTC-UHFFFAOYSA-N
XLogP3.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-4-methoxy-2-nitrophenyl)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

1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
2-(5-chloro-2-nitrophenyl)benzaldehyde
CID 3014581
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
9-[(4,5-dimethoxy-2-nitrophenyl)methylidene]fluorene
CID 101464411
4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
CID 177352375
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
CID 155437895
5-bromo-2-(2-chlorophenyl)-4-methoxybenzaldehyde
CID 87697435
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde?
The IUPAC name of 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde (CID 175450358) is 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde.
What is the SMILES notation for 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde?
The canonical SMILES for 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde is COc1cc([N+](=O)[O-])c(-c2ccccc2C=O)cc1Br.
What is the InChIKey of 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde?
The InChIKey is NYEJSDVKBDCQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c1-20-14-7-13(16(18)19)11(6-12(14)15)10-5-3-2-4-9(10)8-17/h2-8H,1H3.
What are the key properties of 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde?
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde has a molecular weight of 336.14 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde is sourced from PubChem (CID 175450358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).