methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate

C9H11NO3 — CID 70375367

IUPACmethyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate
SMILESCOC(=O)NC1=CCC(=CO)C=C1
InChIInChI=1S/C9H11NO3/c1-13-9(12)10-8-4-2-7(6-11)3-5-8/h2,4-6,11H,3H2,1H3,(H,10,12)
InChIKeyMPBWVWATYATYSK-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.63
Rot. Bonds1

About methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate

methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate (PubChem CID 70375367) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate
PubChem CID70375367
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate
SMILESCOC(=O)NC1=CCC(=CO)C=C1
InChIInChI=1S/C9H11NO3/c1-13-9(12)10-8-4-2-7(6-11)3-5-8/h2,4-6,11H,3H2,1H3,(H,10,12)
InChIKeyMPBWVWATYATYSK-UHFFFAOYSA-N
XLogP1.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate?
The IUPAC name of methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate (CID 70375367) is methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate.
What is the SMILES notation for methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate?
The canonical SMILES for methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate is COC(=O)NC1=CCC(=CO)C=C1.
What is the InChIKey of methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate?
The InChIKey is MPBWVWATYATYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)10-8-4-2-7(6-11)3-5-8/h2,4-6,11H,3H2,1H3,(H,10,12).
What are the key properties of methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate?
methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate has a molecular weight of 181.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]carbamate is sourced from PubChem (CID 70375367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).