methyl 5-imino-3-oxocycloheptene-1-carboxylate

C9H11NO3 — CID 91380664

IUPACmethyl 5-imino-3-oxocycloheptene-1-carboxylate
SMILES[H]/N=C1\CCC(C(=O)OC)=CC(=O)C1
InChIInChI=1S/C9H11NO3/c1-13-9(12)6-2-3-7(10)5-8(11)4-6/h4,10H,2-3,5H2,1H3/b10-7+
InChIKeyWJWWPKWMKLVNLE-JXMROGBWSA-N
MW181.19 g/mol
LogP0.86
Rot. Bonds1

About methyl 5-imino-3-oxocycloheptene-1-carboxylate

methyl 5-imino-3-oxocycloheptene-1-carboxylate (PubChem CID 91380664) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 5-imino-3-oxocycloheptene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-imino-3-oxocycloheptene-1-carboxylate
PubChem CID91380664
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 5-imino-3-oxocycloheptene-1-carboxylate
SMILES[H]/N=C1\CCC(C(=O)OC)=CC(=O)C1
InChIInChI=1S/C9H11NO3/c1-13-9(12)6-2-3-7(10)5-8(11)4-6/h4,10H,2-3,5H2,1H3/b10-7+
InChIKeyWJWWPKWMKLVNLE-JXMROGBWSA-N
XLogP0.86
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 5-imino-3-oxocycloheptene-1-carboxylate?
The IUPAC name of methyl 5-imino-3-oxocycloheptene-1-carboxylate (CID 91380664) is methyl 5-imino-3-oxocycloheptene-1-carboxylate.
What is the SMILES notation for methyl 5-imino-3-oxocycloheptene-1-carboxylate?
The canonical SMILES for methyl 5-imino-3-oxocycloheptene-1-carboxylate is [H]/N=C1\CCC(C(=O)OC)=CC(=O)C1.
What is the InChIKey of methyl 5-imino-3-oxocycloheptene-1-carboxylate?
The InChIKey is WJWWPKWMKLVNLE-JXMROGBWSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)6-2-3-7(10)5-8(11)4-6/h4,10H,2-3,5H2,1H3/b10-7+.
What are the key properties of methyl 5-imino-3-oxocycloheptene-1-carboxylate?
methyl 5-imino-3-oxocycloheptene-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-imino-3-oxocycloheptene-1-carboxylate is sourced from PubChem (CID 91380664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).