[(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate

C16H17NO3 — CID 89278856

IUPAC[(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate
SMILESC/C(=N\OC(=O)C1=CCCC=C1)C(=O)C1=CCCC=C1
InChIInChI=1S/C16H17NO3/c1-12(15(18)13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h4,6,8-11H,2-3,5,7H2,1H3/b17-12+
InChIKeyNVEXPXVCNYPPBC-SFQUDFHCSA-N
MW271.32 g/mol
LogP3.03
Rot. Bonds4

About [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate

[(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate (PubChem CID 89278856) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate
PubChem CID89278856
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name[(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate
SMILESC/C(=N\OC(=O)C1=CCCC=C1)C(=O)C1=CCCC=C1
InChIInChI=1S/C16H17NO3/c1-12(15(18)13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h4,6,8-11H,2-3,5,7H2,1H3/b17-12+
InChIKeyNVEXPXVCNYPPBC-SFQUDFHCSA-N
XLogP3.03
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate (CID 89278856) is [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate is C/C(=N\OC(=O)C1=CCCC=C1)C(=O)C1=CCCC=C1.
What is the InChIKey of [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NVEXPXVCNYPPBC-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H17NO3/c1-12(15(18)13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h4,6,8-11H,2-3,5,7H2,1H3/b17-12+.
What are the key properties of [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate?
[(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-ylidene)amino] cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 89278856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).