benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate

C15H12BrNO2 — CID 57327279

IUPACbenzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate
SMILESO=C(/N=C/c1cccc(Br)c1)OCc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12/h1-10H,11H2/b17-10+
InChIKeyYLCBFTJNNAQLFS-LICLKQGHSA-N
MW318.17 g/mol
LogP4.20
Rot. Bonds3

About benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate

benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate (PubChem CID 57327279) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate
PubChem CID57327279
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Namebenzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate
SMILESO=C(/N=C/c1cccc(Br)c1)OCc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12/h1-10H,11H2/b17-10+
InChIKeyYLCBFTJNNAQLFS-LICLKQGHSA-N
XLogP4.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate (CID 57327279) is benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate is O=C(/N=C/c1cccc(Br)c1)OCc1ccccc1.
What is the InChIKey of benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate?
The InChIKey is YLCBFTJNNAQLFS-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12/h1-10H,11H2/b17-10+.
What are the key properties of benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate?
benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate has a molecular weight of 318.17 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate is sourced from PubChem (CID 57327279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).