(4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate

C9H9NO3 — CID 89270789

IUPAC(4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate
SMILESCC1C=CC(OC(=O)N=C=O)=CC1
InChIInChI=1S/C9H9NO3/c1-7-2-4-8(5-3-7)13-9(12)10-6-11/h2,4-5,7H,3H2,1H3
InChIKeyQPPTXVPIHSDRGT-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.94
Rot. Bonds1

About (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate

(4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate (PubChem CID 89270789) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate.

Molecular Properties

Compound Name(4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate
PubChem CID89270789
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate
SMILESCC1C=CC(OC(=O)N=C=O)=CC1
InChIInChI=1S/C9H9NO3/c1-7-2-4-8(5-3-7)13-9(12)10-6-11/h2,4-5,7H,3H2,1H3
InChIKeyQPPTXVPIHSDRGT-UHFFFAOYSA-N
XLogP1.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate?
The IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate (CID 89270789) is (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate.
What is the SMILES notation for (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate?
The canonical SMILES for (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate is CC1C=CC(OC(=O)N=C=O)=CC1.
What is the InChIKey of (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate?
The InChIKey is QPPTXVPIHSDRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-7-2-4-8(5-3-7)13-9(12)10-6-11/h2,4-5,7H,3H2,1H3.
What are the key properties of (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate?
(4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate has a molecular weight of 179.17 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexa-1,5-dien-1-yl) N-(oxomethylidene)carbamate is sourced from PubChem (CID 89270789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).