benzyl N-(methylideneamino)carbamate

C9H10N2O2 — CID 86139793

IUPACbenzyl N-(methylideneamino)carbamate
SMILESC=NNC(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2/c1-10-11-9(12)13-7-8-5-3-2-4-6-8/h2-6H,1,7H2,(H,11,12)
InChIKeyZBXBSROQRCTYDA-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.53
Rot. Bonds3

About benzyl N-(methylideneamino)carbamate

benzyl N-(methylideneamino)carbamate (PubChem CID 86139793) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is benzyl N-(methylideneamino)carbamate.

Molecular Properties

Compound Namebenzyl N-(methylideneamino)carbamate
PubChem CID86139793
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namebenzyl N-(methylideneamino)carbamate
SMILESC=NNC(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2/c1-10-11-9(12)13-7-8-5-3-2-4-6-8/h2-6H,1,7H2,(H,11,12)
InChIKeyZBXBSROQRCTYDA-UHFFFAOYSA-N
XLogP1.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(methylideneamino)carbamate?
The IUPAC name of benzyl N-(methylideneamino)carbamate (CID 86139793) is benzyl N-(methylideneamino)carbamate.
What is the SMILES notation for benzyl N-(methylideneamino)carbamate?
The canonical SMILES for benzyl N-(methylideneamino)carbamate is C=NNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(methylideneamino)carbamate?
The InChIKey is ZBXBSROQRCTYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-10-11-9(12)13-7-8-5-3-2-4-6-8/h2-6H,1,7H2,(H,11,12).
What are the key properties of benzyl N-(methylideneamino)carbamate?
benzyl N-(methylideneamino)carbamate has a molecular weight of 178.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(methylideneamino)carbamate is sourced from PubChem (CID 86139793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).