3-bromo-2-(3-nitrophenyl)propanal

C9H8BrNO3 — CID 174429103

IUPAC3-bromo-2-(3-nitrophenyl)propanal
SMILESO=CC(CBr)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrNO3/c10-5-8(6-12)7-2-1-3-9(4-7)11(13)14/h1-4,6,8H,5H2
InChIKeyCOBNOJYOTXNYGW-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.27
Rot. Bonds4

About 3-bromo-2-(3-nitrophenyl)propanal

3-bromo-2-(3-nitrophenyl)propanal (PubChem CID 174429103) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 3-bromo-2-(3-nitrophenyl)propanal.

Molecular Properties

Compound Name3-bromo-2-(3-nitrophenyl)propanal
PubChem CID174429103
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name3-bromo-2-(3-nitrophenyl)propanal
SMILESO=CC(CBr)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrNO3/c10-5-8(6-12)7-2-1-3-9(4-7)11(13)14/h1-4,6,8H,5H2
InChIKeyCOBNOJYOTXNYGW-UHFFFAOYSA-N
XLogP2.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-nitrophenyl)pent-4-enal
CID 142892721
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
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CID 162531562
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
2-(3-nitrophenyl)propyl formate
CID 90220968
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
N-[(S)-(3-nitrophenyl)-phenylmethyl]formamide
CID 867448
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-nitrophenyl)propanal?
The IUPAC name of 3-bromo-2-(3-nitrophenyl)propanal (CID 174429103) is 3-bromo-2-(3-nitrophenyl)propanal.
What is the SMILES notation for 3-bromo-2-(3-nitrophenyl)propanal?
The canonical SMILES for 3-bromo-2-(3-nitrophenyl)propanal is O=CC(CBr)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-2-(3-nitrophenyl)propanal?
The InChIKey is COBNOJYOTXNYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-5-8(6-12)7-2-1-3-9(4-7)11(13)14/h1-4,6,8H,5H2.
What are the key properties of 3-bromo-2-(3-nitrophenyl)propanal?
3-bromo-2-(3-nitrophenyl)propanal has a molecular weight of 258.07 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-nitrophenyl)propanal is sourced from PubChem (CID 174429103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).