benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate

C16H15N5O2 — CID 134990753

IUPACbenzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate
SMILES[N-]=[N+]=NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H15N5O2/c17-15(14-8-6-12(7-9-14)10-19-21-18)20-16(22)23-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,17,20,22)
InChIKeyYDPYKRRABLKYNU-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.54
Rot. Bonds5

About benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate

benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate (PubChem CID 134990753) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate
PubChem CID134990753
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Namebenzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate
SMILES[N-]=[N+]=NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H15N5O2/c17-15(14-8-6-12(7-9-14)10-19-21-18)20-16(22)23-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,17,20,22)
InChIKeyYDPYKRRABLKYNU-UHFFFAOYSA-N
XLogP3.54
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate (CID 134990753) is benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate is [N-]=[N+]=NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate?
The InChIKey is YDPYKRRABLKYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c17-15(14-8-6-12(7-9-14)10-19-21-18)20-16(22)23-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,17,20,22).
What are the key properties of benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate has a molecular weight of 309.33 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[4-(azidomethyl)phenyl]methylidene]carbamate is sourced from PubChem (CID 134990753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).