3-nitro-4-(1-oxopropan-2-yl)benzonitrile

C10H8N2O3 — CID 134639457

IUPAC3-nitro-4-(1-oxopropan-2-yl)benzonitrile
SMILESCC(C=O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-7(6-13)9-3-2-8(5-11)4-10(9)12(14)15/h2-4,6-7H,1H3
InChIKeyJGCLQAHZPYIYPY-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.77
Rot. Bonds3

About 3-nitro-4-(1-oxopropan-2-yl)benzonitrile

3-nitro-4-(1-oxopropan-2-yl)benzonitrile (PubChem CID 134639457) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-nitro-4-(1-oxopropan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(1-oxopropan-2-yl)benzonitrile
PubChem CID134639457
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name3-nitro-4-(1-oxopropan-2-yl)benzonitrile
SMILESCC(C=O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-7(6-13)9-3-2-8(5-11)4-10(9)12(14)15/h2-4,6-7H,1H3
InChIKeyJGCLQAHZPYIYPY-UHFFFAOYSA-N
XLogP1.77
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.77
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'}

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Related Compounds

4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
CID 134639381
4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
CID 100805637
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-amino-3-nitrobenzonitrile
CID 595901
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
3-nitro-4-(4-oxobut-1-enyl)benzonitrile
CID 170482454
3-amino-4-nitrobenzonitrile
CID 11491982

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1-oxopropan-2-yl)benzonitrile?
The IUPAC name of 3-nitro-4-(1-oxopropan-2-yl)benzonitrile (CID 134639457) is 3-nitro-4-(1-oxopropan-2-yl)benzonitrile.
What is the SMILES notation for 3-nitro-4-(1-oxopropan-2-yl)benzonitrile?
The canonical SMILES for 3-nitro-4-(1-oxopropan-2-yl)benzonitrile is CC(C=O)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(1-oxopropan-2-yl)benzonitrile?
The InChIKey is JGCLQAHZPYIYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-7(6-13)9-3-2-8(5-11)4-10(9)12(14)15/h2-4,6-7H,1H3.
What are the key properties of 3-nitro-4-(1-oxopropan-2-yl)benzonitrile?
3-nitro-4-(1-oxopropan-2-yl)benzonitrile has a molecular weight of 204.18 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1-oxopropan-2-yl)benzonitrile is sourced from PubChem (CID 134639457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).