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

C18H17FN2O4 — CID 169472256

IUPACbenzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1c(C=CCNC(=O)OCc2ccccc2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN2O4/c1-13-15(10-16(19)11-17(13)21(23)24)8-5-9-20-18(22)25-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12H2,1H3,(H,20,22)
InChIKeyWDAQLRMUYOQIGM-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.98
Rot. Bonds6

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

benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate (PubChem CID 169472256) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
PubChem CID169472256
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Namebenzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
SMILESCc1c(C=CCNC(=O)OCc2ccccc2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN2O4/c1-13-15(10-16(19)11-17(13)21(23)24)8-5-9-20-18(22)25-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12H2,1H3,(H,20,22)
InChIKeyWDAQLRMUYOQIGM-UHFFFAOYSA-N
XLogP3.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.98
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-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
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-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472063
methyl 3-nitro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472544
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978
benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472087

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate (CID 169472256) is benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate is Cc1c(C=CCNC(=O)OCc2ccccc2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate?
The InChIKey is WDAQLRMUYOQIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-13-15(10-16(19)11-17(13)21(23)24)8-5-9-20-18(22)25-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12H2,1H3,(H,20,22).
What are the key properties of benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate has a molecular weight of 344.34 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).