3-(2-nitroethenyl)benzaldehyde

C9H7NO3 — CID 173163142

IUPAC3-(2-nitroethenyl)benzaldehyde
SMILESO=Cc1cccc(C=C[N+](=O)[O-])c1
InChIInChI=1S/C9H7NO3/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-7H
InChIKeyQQJLTCKALPLTBQ-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.75
Rot. Bonds3

About 3-(2-nitroethenyl)benzaldehyde

3-(2-nitroethenyl)benzaldehyde (PubChem CID 173163142) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-(2-nitroethenyl)benzaldehyde.

Molecular Properties

Compound Name3-(2-nitroethenyl)benzaldehyde
PubChem CID173163142
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-(2-nitroethenyl)benzaldehyde
SMILESO=Cc1cccc(C=C[N+](=O)[O-])c1
InChIInChI=1S/C9H7NO3/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-7H
InChIKeyQQJLTCKALPLTBQ-UHFFFAOYSA-N
XLogP1.75
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
1-(2-nitroethenyl)-3-phenoxybenzene
CID 2732974
1-ethoxy-3-(2-nitroethenyl)benzene
CID 76912992
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
CID 175409039
CID 175409039
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
benzene-1,3-dicarbaldehyde;tetrakis(1H-pyrrole)
CID 174923777
3-[(1Z)-buta-1,3-dienyl]benzaldehyde
CID 45083985
benzene-1,3-dicarbaldehyde;carbon monoxide;chromium
CID 11161539
ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde
CID 159823535

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroethenyl)benzaldehyde?
The IUPAC name of 3-(2-nitroethenyl)benzaldehyde (CID 173163142) is 3-(2-nitroethenyl)benzaldehyde.
What is the SMILES notation for 3-(2-nitroethenyl)benzaldehyde?
The canonical SMILES for 3-(2-nitroethenyl)benzaldehyde is O=Cc1cccc(C=C[N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitroethenyl)benzaldehyde?
The InChIKey is QQJLTCKALPLTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-7H.
What are the key properties of 3-(2-nitroethenyl)benzaldehyde?
3-(2-nitroethenyl)benzaldehyde has a molecular weight of 177.16 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroethenyl)benzaldehyde is sourced from PubChem (CID 173163142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).