2-nitro-5-(2-oxopentan-3-yl)benzonitrile

C12H12N2O3 — CID 115500711

IUPAC2-nitro-5-(2-oxopentan-3-yl)benzonitrile
SMILESCCC(C(C)=O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-3-11(8(2)15)9-4-5-12(14(16)17)10(6-9)7-13/h4-6,11H,3H2,1-2H3
InChIKeyPMKXWLXNFATBNJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.55
Rot. Bonds4

About 2-nitro-5-(2-oxopentan-3-yl)benzonitrile

2-nitro-5-(2-oxopentan-3-yl)benzonitrile (PubChem CID 115500711) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-nitro-5-(2-oxopentan-3-yl)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(2-oxopentan-3-yl)benzonitrile
PubChem CID115500711
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-nitro-5-(2-oxopentan-3-yl)benzonitrile
SMILESCCC(C(C)=O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H12N2O3/c1-3-11(8(2)15)9-4-5-12(14(16)17)10(6-9)7-13/h4-6,11H,3H2,1-2H3
InChIKeyPMKXWLXNFATBNJ-UHFFFAOYSA-N
XLogP2.55
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
CID 115500800
5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
CID 115500757
3-(5-bromo-2-nitrophenyl)pentan-2-one
CID 65342230
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
CID 115500613
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2-oxopentan-3-yl)benzonitrile?
The IUPAC name of 2-nitro-5-(2-oxopentan-3-yl)benzonitrile (CID 115500711) is 2-nitro-5-(2-oxopentan-3-yl)benzonitrile.
What is the SMILES notation for 2-nitro-5-(2-oxopentan-3-yl)benzonitrile?
The canonical SMILES for 2-nitro-5-(2-oxopentan-3-yl)benzonitrile is CCC(C(C)=O)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-nitro-5-(2-oxopentan-3-yl)benzonitrile?
The InChIKey is PMKXWLXNFATBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-11(8(2)15)9-4-5-12(14(16)17)10(6-9)7-13/h4-6,11H,3H2,1-2H3.
What are the key properties of 2-nitro-5-(2-oxopentan-3-yl)benzonitrile?
2-nitro-5-(2-oxopentan-3-yl)benzonitrile has a molecular weight of 232.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2-oxopentan-3-yl)benzonitrile is sourced from PubChem (CID 115500711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).