(3-isocyanophenyl) N-methylcarbamate

C9H8N2O2 — CID 54081257

IUPAC(3-isocyanophenyl) N-methylcarbamate
SMILES[C-]#[N+]c1cccc(OC(=O)NC)c1
InChIInChI=1S/C9H8N2O2/c1-10-7-4-3-5-8(6-7)13-9(12)11-2/h3-6H,2H3,(H,11,12)
InChIKeyMNGZUPNRGLPWOA-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.96
Rot. Bonds1

About (3-isocyanophenyl) N-methylcarbamate

(3-isocyanophenyl) N-methylcarbamate (PubChem CID 54081257) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3-isocyanophenyl) N-methylcarbamate.

Molecular Properties

Compound Name(3-isocyanophenyl) N-methylcarbamate
PubChem CID54081257
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(3-isocyanophenyl) N-methylcarbamate
SMILES[C-]#[N+]c1cccc(OC(=O)NC)c1
InChIInChI=1S/C9H8N2O2/c1-10-7-4-3-5-8(6-7)13-9(12)11-2/h3-6H,2H3,(H,11,12)
InChIKeyMNGZUPNRGLPWOA-UHFFFAOYSA-N
XLogP1.96
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-isocyanophenyl) N-methylcarbamate?
The IUPAC name of (3-isocyanophenyl) N-methylcarbamate (CID 54081257) is (3-isocyanophenyl) N-methylcarbamate.
What is the SMILES notation for (3-isocyanophenyl) N-methylcarbamate?
The canonical SMILES for (3-isocyanophenyl) N-methylcarbamate is [C-]#[N+]c1cccc(OC(=O)NC)c1.
What is the InChIKey of (3-isocyanophenyl) N-methylcarbamate?
The InChIKey is MNGZUPNRGLPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-10-7-4-3-5-8(6-7)13-9(12)11-2/h3-6H,2H3,(H,11,12).
What are the key properties of (3-isocyanophenyl) N-methylcarbamate?
(3-isocyanophenyl) N-methylcarbamate has a molecular weight of 176.17 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanophenyl) N-methylcarbamate is sourced from PubChem (CID 54081257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).