4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid

C12H15NO3 — CID 175352820

IUPAC4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCC(=O)/N=C1\C=CC(C(=O)O)=CC1C
InChIInChI=1S/C12H15NO3/c1-3-4-11(14)13-10-6-5-9(12(15)16)7-8(10)2/h5-8H,3-4H2,1-2H3,(H,15,16)/b13-10+
InChIKeyGURFORXXVDESBK-JLHYYAGUSA-N
MW221.26 g/mol
LogP1.97
Rot. Bonds3

About 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid

4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 175352820) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID175352820
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCCCC(=O)/N=C1\C=CC(C(=O)O)=CC1C
InChIInChI=1S/C12H15NO3/c1-3-4-11(14)13-10-6-5-9(12(15)16)7-8(10)2/h5-8H,3-4H2,1-2H3,(H,15,16)/b13-10+
InChIKeyGURFORXXVDESBK-JLHYYAGUSA-N
XLogP1.97
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 175352820) is 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid is CCCC(=O)/N=C1\C=CC(C(=O)O)=CC1C.
What is the InChIKey of 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is GURFORXXVDESBK-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-4-11(14)13-10-6-5-9(12(15)16)7-8(10)2/h5-8H,3-4H2,1-2H3,(H,15,16)/b13-10+.
What are the key properties of 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 175352820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).