benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate

C18H18N2O4 — CID 169472063

IUPACbenzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1cccc(C=CCNC(=O)OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O4/c1-14-7-5-10-16(17(14)20(22)23)11-6-12-19-18(21)24-13-15-8-3-2-4-9-15/h2-11H,12-13H2,1H3,(H,19,21)
InChIKeyBPHZGAGXCSUSQK-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.84
Rot. Bonds6

About benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate

benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169472063) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169472063
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namebenzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1cccc(C=CCNC(=O)OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O4/c1-14-7-5-10-16(17(14)20(22)23)11-6-12-19-18(21)24-13-15-8-3-2-4-9-15/h2-11H,12-13H2,1H3,(H,19,21)
InChIKeyBPHZGAGXCSUSQK-UHFFFAOYSA-N
XLogP3.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.84
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'}

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Related Compounds

benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472256
benzyl N-[3-(4-hydroxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472502
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
benzyl N-[3-(2-fluoro-6-methylphenyl)prop-2-enyl]carbamate
CID 169471121

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate (CID 169472063) is benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate is Cc1cccc(C=CCNC(=O)OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is BPHZGAGXCSUSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-14-7-5-10-16(17(14)20(22)23)11-6-12-19-18(21)24-13-15-8-3-2-4-9-15/h2-11H,12-13H2,1H3,(H,19,21).
What are the key properties of benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 326.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).