2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate

C10H11ClN2O4 — CID 4140211

IUPAC2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)OCCCl
InChIInChI=1S/C10H11ClN2O4/c1-7-2-3-8(13(15)16)6-9(7)12-10(14)17-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyDOIIBUFUZDBBEN-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.69
Rot. Bonds4

About 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate

2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate (PubChem CID 4140211) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate
PubChem CID4140211
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)OCCCl
InChIInChI=1S/C10H11ClN2O4/c1-7-2-3-8(13(15)16)6-9(7)12-10(14)17-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyDOIIBUFUZDBBEN-UHFFFAOYSA-N
XLogP2.69
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
2-hydroxyethyl N-(2-chloro-4-nitrophenyl)carbamate
CID 79345171
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 4177914
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate?
The IUPAC name of 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate (CID 4140211) is 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate.
What is the SMILES notation for 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate?
The canonical SMILES for 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate is Cc1ccc([N+](=O)[O-])cc1NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate?
The InChIKey is DOIIBUFUZDBBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-7-2-3-8(13(15)16)6-9(7)12-10(14)17-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14).
What are the key properties of 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate?
2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate has a molecular weight of 258.66 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate is sourced from PubChem (CID 4140211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).