benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate

C17H16N2O4 — CID 67995173

IUPACbenzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate
SMILESCc1c(/C=C/[N+](=O)[O-])cccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O4/c1-13-15(10-11-19(21)22)8-5-9-16(13)18-17(20)23-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,18,20)/b11-10+
InChIKeyPTWOTRSFDGCYLH-ZHACJKMWSA-N
MW312.32 g/mol
LogP3.99
Rot. Bonds5

About benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate

benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate (PubChem CID 67995173) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate
PubChem CID67995173
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Namebenzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate
SMILESCc1c(/C=C/[N+](=O)[O-])cccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H16N2O4/c1-13-15(10-11-19(21)22)8-5-9-16(13)18-17(20)23-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,18,20)/b11-10+
InChIKeyPTWOTRSFDGCYLH-ZHACJKMWSA-N
XLogP3.99
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472063
benzyl N-(2-formyl-6-methylphenyl)carbamate
CID 123554285
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
CID 158230678
[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136158
1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 71624359

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate?
The IUPAC name of benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate (CID 67995173) is benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate is Cc1c(/C=C/[N+](=O)[O-])cccc1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate?
The InChIKey is PTWOTRSFDGCYLH-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-13-15(10-11-19(21)22)8-5-9-16(13)18-17(20)23-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,18,20)/b11-10+.
What are the key properties of benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate?
benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate has a molecular weight of 312.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methyl-3-[(E)-2-nitroethenyl]phenyl]carbamate is sourced from PubChem (CID 67995173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).