ethyl N-(2-chloro-5-nitrophenyl)carbamate

C9H9ClN2O4 — CID 766427

IUPACethyl N-(2-chloro-5-nitrophenyl)carbamate
SMILESCCOC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)11-8-5-6(12(14)15)3-4-7(8)10/h3-5H,2H2,1H3,(H,11,13)
InChIKeyLTXOWMPFTGLIHE-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.82
Rot. Bonds3

About ethyl N-(2-chloro-5-nitrophenyl)carbamate

ethyl N-(2-chloro-5-nitrophenyl)carbamate (PubChem CID 766427) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is ethyl N-(2-chloro-5-nitrophenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-chloro-5-nitrophenyl)carbamate
PubChem CID766427
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Nameethyl N-(2-chloro-5-nitrophenyl)carbamate
SMILESCCOC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)11-8-5-6(12(14)15)3-4-7(8)10/h3-5H,2H2,1H3,(H,11,13)
InChIKeyLTXOWMPFTGLIHE-UHFFFAOYSA-N
XLogP2.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 52.82
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

N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl N-[2-(5-chloro-2-hydroxyanilino)-5-nitrophenyl]carbamate
CID 19771102
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate
CID 4140211
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylpentanamide
CID 60846513
[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
CID 17359120

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-chloro-5-nitrophenyl)carbamate?
The IUPAC name of ethyl N-(2-chloro-5-nitrophenyl)carbamate (CID 766427) is ethyl N-(2-chloro-5-nitrophenyl)carbamate.
What is the SMILES notation for ethyl N-(2-chloro-5-nitrophenyl)carbamate?
The canonical SMILES for ethyl N-(2-chloro-5-nitrophenyl)carbamate is CCOC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl N-(2-chloro-5-nitrophenyl)carbamate?
The InChIKey is LTXOWMPFTGLIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-2-16-9(13)11-8-5-6(12(14)15)3-4-7(8)10/h3-5H,2H2,1H3,(H,11,13).
What are the key properties of ethyl N-(2-chloro-5-nitrophenyl)carbamate?
ethyl N-(2-chloro-5-nitrophenyl)carbamate has a molecular weight of 244.63 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-chloro-5-nitrophenyl)carbamate is sourced from PubChem (CID 766427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).