2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate

C12H15ClN2O4 — CID 139316292

IUPAC2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15ClN2O4/c1-12(2,14-11(16)19-8-7-13)9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyFKDOWHBGBZJGIC-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.79
Rot. Bonds5

About 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate

2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate (PubChem CID 139316292) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
PubChem CID139316292
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15ClN2O4/c1-12(2,14-11(16)19-8-7-13)9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyFKDOWHBGBZJGIC-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.79
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

2-chloroethyl N-(2-methyl-5-nitrophenyl)carbamate
CID 4140211
1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea
CID 96562622
3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 130408779
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 146146597
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
methyl 3,3-dichloro-3-(4-nitrophenyl)propanoate
CID 139605264
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate (CID 139316292) is 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate is CC(C)(NC(=O)OCCCl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate?
The InChIKey is FKDOWHBGBZJGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-12(2,14-11(16)19-8-7-13)9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate?
2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate has a molecular weight of 286.72 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 139316292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).