4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid

C11H14N2O3 — CID 91148760

IUPAC4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILES[H]/N=C(\C)CC(=O)NC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C11H14N2O3/c1-7(12)6-10(14)13-9-4-2-8(3-5-9)11(15)16/h2,4-5,8,12H,3,6H2,1H3,(H,13,14)(H,15,16)/b12-7+
InChIKeyPHGMIUQSPLXPQB-KPKJPENVSA-N
MW222.24 g/mol
LogP1.08
Rot. Bonds4

About 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid

4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 91148760) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID91148760
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILES[H]/N=C(\C)CC(=O)NC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C11H14N2O3/c1-7(12)6-10(14)13-9-4-2-8(3-5-9)11(15)16/h2,4-5,8,12H,3,6H2,1H3,(H,13,14)(H,15,16)/b12-7+
InChIKeyPHGMIUQSPLXPQB-KPKJPENVSA-N
XLogP1.08
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 91148760) is 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid is [H]/N=C(\C)CC(=O)NC1=CCC(C(=O)O)C=C1.
What is the InChIKey of 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PHGMIUQSPLXPQB-KPKJPENVSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(12)6-10(14)13-9-4-2-8(3-5-9)11(15)16/h2,4-5,8,12H,3,6H2,1H3,(H,13,14)(H,15,16)/b12-7+.
What are the key properties of 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid?
4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iminobutanoylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 91148760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).