1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate

C10H11ClN2O4 — CID 70215263

IUPAC1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate
SMILESCC(Cl)OC(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11ClN2O4/c1-7(11)17-10(14)12(2)8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3
InChIKeyGWEPIWVFRDXLLX-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.75
Rot. Bonds3

About 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate

1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate (PubChem CID 70215263) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate
PubChem CID70215263
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate
SMILESCC(Cl)OC(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11ClN2O4/c1-7(11)17-10(14)12(2)8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3
InChIKeyGWEPIWVFRDXLLX-UHFFFAOYSA-N
XLogP2.75
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 39871530
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
CID 61148730
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
5-chloro-N-methyl-N-(4-nitrophenyl)pentanamide
CID 28971596
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
5-chloro-2-hydroxy-N-methyl-N-(4-nitrophenyl)benzamide
CID 141401921
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
CID 10880011
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
2,6-dichloro-N-methyl-N-(4-nitrophenyl)pyridine-4-carboxamide
CID 43090842
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate?
The IUPAC name of 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate (CID 70215263) is 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate.
What is the SMILES notation for 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate?
The canonical SMILES for 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate is CC(Cl)OC(=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate?
The InChIKey is GWEPIWVFRDXLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-7(11)17-10(14)12(2)8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3.
What are the key properties of 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate?
1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate has a molecular weight of 258.66 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 70215263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).