benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate

C17H16N2O5 — CID 169472087

IUPACbenzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(O)c([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C17H16N2O5/c20-16-9-8-13(11-15(16)19(22)23)7-4-10-18-17(21)24-12-14-5-2-1-3-6-14/h1-9,11,20H,10,12H2,(H,18,21)
InChIKeyWRLBQEAVQVBESG-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.24
Rot. Bonds6

About benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate

benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169472087) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169472087
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namebenzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(O)c([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C17H16N2O5/c20-16-9-8-13(11-15(16)19(22)23)7-4-10-18-17(21)24-12-14-5-2-1-3-6-14/h1-9,11,20H,10,12H2,(H,18,21)
InChIKeyWRLBQEAVQVBESG-UHFFFAOYSA-N
XLogP3.24
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978
benzyl N-[3-(3-cyano-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471696
benzyl N-[3-(4-hydroxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472086
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
benzyl N-[3-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
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-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate (CID 169472087) is benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(O)c([N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is WRLBQEAVQVBESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-16-9-8-13(11-15(16)19(22)23)7-4-10-18-17(21)24-12-14-5-2-1-3-6-14/h1-9,11,20H,10,12H2,(H,18,21).
What are the key properties of benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 328.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).