2-(3-nitrophenyl)-3-oxobutanal

C10H9NO4 — CID 91197113

IUPAC2-(3-nitrophenyl)-3-oxobutanal
SMILESCC(=O)C(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-7(13)10(6-12)8-3-2-4-9(5-8)11(14)15/h2-6,10H,1H3
InChIKeyPBVZBAMDDZSLLY-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.47
Rot. Bonds4

About 2-(3-nitrophenyl)-3-oxobutanal

2-(3-nitrophenyl)-3-oxobutanal (PubChem CID 91197113) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-oxobutanal.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-oxobutanal
PubChem CID91197113
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-(3-nitrophenyl)-3-oxobutanal
SMILESCC(=O)C(C=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-7(13)10(6-12)8-3-2-4-9(5-8)11(14)15/h2-6,10H,1H3
InChIKeyPBVZBAMDDZSLLY-UHFFFAOYSA-N
XLogP1.47
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
3-bromo-2-(3-nitrophenyl)propanal
CID 174429103
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
CID 7128416

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-oxobutanal?
The IUPAC name of 2-(3-nitrophenyl)-3-oxobutanal (CID 91197113) is 2-(3-nitrophenyl)-3-oxobutanal.
What is the SMILES notation for 2-(3-nitrophenyl)-3-oxobutanal?
The canonical SMILES for 2-(3-nitrophenyl)-3-oxobutanal is CC(=O)C(C=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-3-oxobutanal?
The InChIKey is PBVZBAMDDZSLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7(13)10(6-12)8-3-2-4-9(5-8)11(14)15/h2-6,10H,1H3.
What are the key properties of 2-(3-nitrophenyl)-3-oxobutanal?
2-(3-nitrophenyl)-3-oxobutanal has a molecular weight of 207.19 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-oxobutanal is sourced from PubChem (CID 91197113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).