4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid

C10H13NO3 — CID 67764066

IUPAC4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid
SMILESNC(=O)C(=CC(=O)O)C1=CCCCC1
InChIInChI=1S/C10H13NO3/c11-10(14)8(6-9(12)13)7-4-2-1-3-5-7/h4,6H,1-3,5H2,(H2,11,14)(H,12,13)
InChIKeyLASBEMCXIYGAQK-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.98
Rot. Bonds3

About 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid

4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid (PubChem CID 67764066) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid
PubChem CID67764066
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid
SMILESNC(=O)C(=CC(=O)O)C1=CCCCC1
InChIInChI=1S/C10H13NO3/c11-10(14)8(6-9(12)13)7-4-2-1-3-5-7/h4,6H,1-3,5H2,(H2,11,14)(H,12,13)
InChIKeyLASBEMCXIYGAQK-UHFFFAOYSA-N
XLogP0.98
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid (CID 67764066) is 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid is NC(=O)C(=CC(=O)O)C1=CCCCC1.
What is the InChIKey of 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is LASBEMCXIYGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c11-10(14)8(6-9(12)13)7-4-2-1-3-5-7/h4,6H,1-3,5H2,(H2,11,14)(H,12,13).
What are the key properties of 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid?
4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyclohexen-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 67764066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).