benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate

C17H14ClFN2O4 — CID 169472277

IUPACbenzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cc(F)c([N+](=O)[O-])cc1Cl)OCc1ccccc1
InChIInChI=1S/C17H14ClFN2O4/c18-14-10-16(21(23)24)15(19)9-13(14)7-4-8-20-17(22)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,20,22)
InChIKeyWHDWXSDQSKESOC-UHFFFAOYSA-N
MW364.76 g/mol
LogP4.33
Rot. Bonds6

About benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate

benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169472277) has the molecular formula C17H14ClFN2O4 and a molecular weight of 364.76 g/mol. Its IUPAC name is benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169472277
Molecular FormulaC17H14ClFN2O4
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Namebenzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1cc(F)c([N+](=O)[O-])cc1Cl)OCc1ccccc1
InChIInChI=1S/C17H14ClFN2O4/c18-14-10-16(21(23)24)15(19)9-13(14)7-4-8-20-17(22)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,20,22)
InChIKeyWHDWXSDQSKESOC-UHFFFAOYSA-N
XLogP4.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 54.33
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-(4-fluoro-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472031
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-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472087
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472544
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472502

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate (CID 169472277) is benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate is O=C(NCC=Cc1cc(F)c([N+](=O)[O-])cc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is WHDWXSDQSKESOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4/c18-14-10-16(21(23)24)15(19)9-13(14)7-4-8-20-17(22)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,20,22).
What are the key properties of benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 364.76 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).