benzyl N-(aminomethylidene)carbamate

C9H10N2O2 — CID 54386211

IUPACbenzyl N-(aminomethylidene)carbamate
SMILESNC=NC(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2/c10-7-11-9(12)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,11,12)
InChIKeyCEPFZLAEGIUCPT-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.31
Rot. Bonds2

About benzyl N-(aminomethylidene)carbamate

benzyl N-(aminomethylidene)carbamate (PubChem CID 54386211) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is benzyl N-(aminomethylidene)carbamate.

Molecular Properties

Compound Namebenzyl N-(aminomethylidene)carbamate
PubChem CID54386211
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namebenzyl N-(aminomethylidene)carbamate
SMILESNC=NC(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2/c10-7-11-9(12)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,11,12)
InChIKeyCEPFZLAEGIUCPT-UHFFFAOYSA-N
XLogP1.31
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
2-methyl-4-phenylmethoxycarbonyliminobutanoic acid
CID 175261581
methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
CID 174419484
benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate
CID 57327279
benzyl N-(triphenyl-λ5-phosphanylidene)carbamate
CID 10916618
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
CID 174906307
CID 174906307
benzyl 2-hydroxyiminoacetate
CID 139661183
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387

Frequently Asked Questions

What is the IUPAC name of benzyl N-(aminomethylidene)carbamate?
The IUPAC name of benzyl N-(aminomethylidene)carbamate (CID 54386211) is benzyl N-(aminomethylidene)carbamate.
What is the SMILES notation for benzyl N-(aminomethylidene)carbamate?
The canonical SMILES for benzyl N-(aminomethylidene)carbamate is NC=NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(aminomethylidene)carbamate?
The InChIKey is CEPFZLAEGIUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-7-11-9(12)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,10,11,12).
What are the key properties of benzyl N-(aminomethylidene)carbamate?
benzyl N-(aminomethylidene)carbamate has a molecular weight of 178.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(aminomethylidene)carbamate is sourced from PubChem (CID 54386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).