ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate

C9H7ClF2N2O4 — CID 18315089

IUPACethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
SMILESCCOC(=O)Nc1c(F)cc(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)13-7-5(11)3-4(10)8(6(7)12)14(16)17/h3H,2H2,1H3,(H,13,15)
InChIKeyAJPYNYPLXWKYDK-UHFFFAOYSA-N
MW280.61 g/mol
LogP3.09
Rot. Bonds3

About ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate

ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate (PubChem CID 18315089) has the molecular formula C9H7ClF2N2O4 and a molecular weight of 280.61 g/mol. Its IUPAC name is ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
PubChem CID18315089
Molecular FormulaC9H7ClF2N2O4
Molecular Weight280.61 g/mol
Exact Mass280.01
IUPAC Nameethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
SMILESCCOC(=O)Nc1c(F)cc(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)13-7-5(11)3-4(10)8(6(7)12)14(16)17/h3H,2H2,1H3,(H,13,15)
InChIKeyAJPYNYPLXWKYDK-UHFFFAOYSA-N
XLogP3.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.61
LogP ≤ 53.09
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

ethyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 134109429
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 18615646
ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate
CID 139638488
ethyl N-(4-chloro-6-fluoro-2-methyl-1,3-benzothiazol-7-yl)carbamate
CID 18916408
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate
CID 171470443
ethyl N-(3-chloro-1-fluoronaphthalen-2-yl)carbamate
CID 68805719
ethyl N-(4,6-dimethyl-8-nitro-2-oxochromen-7-yl)carbamate
CID 14690250
ethyl N-(2,4-dichloro-6-hydroxyphenyl)carbamate
CID 54000840

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate?
The IUPAC name of ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate (CID 18315089) is ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate.
What is the SMILES notation for ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate?
The canonical SMILES for ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate is CCOC(=O)Nc1c(F)cc(Cl)c([N+](=O)[O-])c1F.
What is the InChIKey of ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate?
The InChIKey is AJPYNYPLXWKYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)13-7-5(11)3-4(10)8(6(7)12)14(16)17/h3H,2H2,1H3,(H,13,15).
What are the key properties of ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate?
ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate has a molecular weight of 280.61 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate is sourced from PubChem (CID 18315089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).