benzyl N-methyliminocarbamate

C9H10N2O2 — CID 89324377

IUPACbenzyl N-methyliminocarbamate
SMILESC/N=N/C(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2/c1-10-11-9(12)13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3/b11-10+
InChIKeyDRQDEQLKEULLOW-ZHACJKMWSA-N
MW178.19 g/mol
LogP2.41
Rot. Bonds2

About benzyl N-methyliminocarbamate

benzyl N-methyliminocarbamate (PubChem CID 89324377) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is benzyl N-methyliminocarbamate.

Molecular Properties

Compound Namebenzyl N-methyliminocarbamate
PubChem CID89324377
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namebenzyl N-methyliminocarbamate
SMILESC/N=N/C(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2/c1-10-11-9(12)13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3/b11-10+
InChIKeyDRQDEQLKEULLOW-ZHACJKMWSA-N
XLogP2.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Benzyl acetate
CID 8785
Benzyl formate
CID 7708
Benzyl butyrate
CID 7650
Benzyl isobutyrate
CID 7646
Benzyl propionate
CID 31219
alpha-Methylbenzyl formate
CID 346286
Benzyl chloroformate
CID 10387
Benzyl methyl ether
CID 10869
Benzyl carbazate
CID 79242
Benzyl hydroxycarbamate
CID 18907
Benzyl carbamate
CID 12136
Dibenzyl azodicarboxylate
CID 5387121

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyliminocarbamate?
The IUPAC name of benzyl N-methyliminocarbamate (CID 89324377) is benzyl N-methyliminocarbamate.
What is the SMILES notation for benzyl N-methyliminocarbamate?
The canonical SMILES for benzyl N-methyliminocarbamate is C/N=N/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyliminocarbamate?
The InChIKey is DRQDEQLKEULLOW-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-10-11-9(12)13-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3/b11-10+.
What are the key properties of benzyl N-methyliminocarbamate?
benzyl N-methyliminocarbamate has a molecular weight of 178.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyliminocarbamate is sourced from PubChem (CID 89324377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).