(3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid

C8H5NO2 — CID 139242648

IUPAC(3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESN#C/C=C1\C=CC(C(=O)O)=C1
InChIInChI=1S/C8H5NO2/c9-4-3-6-1-2-7(5-6)8(10)11/h1-3,5H,(H,10,11)/b6-3+
InChIKeyCCNQWFKDIMDKAY-ZZXKWVIFSA-N
MW147.13 g/mol
LogP1.02
Rot. Bonds1

About (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid

(3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 139242648) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid
PubChem CID139242648
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name(3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESN#C/C=C1\C=CC(C(=O)O)=C1
InChIInChI=1S/C8H5NO2/c9-4-3-6-1-2-7(5-6)8(10)11/h1-3,5H,(H,10,11)/b6-3+
InChIKeyCCNQWFKDIMDKAY-ZZXKWVIFSA-N
XLogP1.02
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid (CID 139242648) is (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid is N#C/C=C1\C=CC(C(=O)O)=C1.
What is the InChIKey of (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is CCNQWFKDIMDKAY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H5NO2/c9-4-3-6-1-2-7(5-6)8(10)11/h1-3,5H,(H,10,11)/b6-3+.
What are the key properties of (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
(3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 147.13 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 139242648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).