4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid

C11H8N2O5 — CID 21450224

IUPAC4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
SMILESN#Cc1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5/c12-6-8-2-1-7(5-9(8)13(17)18)10(14)3-4-11(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyFQFAMQRTEAZKKZ-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.51
Rot. Bonds5

About 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid

4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid (PubChem CID 21450224) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
PubChem CID21450224
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
SMILESN#Cc1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5/c12-6-8-2-1-7(5-9(8)13(17)18)10(14)3-4-11(15)16/h1-2,5H,3-4H2,(H,15,16)
InChIKeyFQFAMQRTEAZKKZ-UHFFFAOYSA-N
XLogP1.51
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
CID 66597032
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
CID 19348330
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
1-(4-iodo-3-nitrophenyl)butan-1-one
CID 174678775
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid (CID 21450224) is 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid is N#Cc1ccc(C(=O)CCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid?
The InChIKey is FQFAMQRTEAZKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c12-6-8-2-1-7(5-9(8)13(17)18)10(14)3-4-11(15)16/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid?
4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid has a molecular weight of 248.19 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 21450224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).