methyl N-(2-chloro-4-nitrophenyl)carbamate

C8H7ClN2O4 — CID 5055099

IUPACmethyl N-(2-chloro-4-nitrophenyl)carbamate
SMILESCOC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7ClN2O4/c1-15-8(12)10-7-3-2-5(11(13)14)4-6(7)9/h2-4H,1H3,(H,10,12)
InChIKeyNNIMLKVVTNRDFC-UHFFFAOYSA-N
MW230.61 g/mol
LogP2.43
Rot. Bonds2

About methyl N-(2-chloro-4-nitrophenyl)carbamate

methyl N-(2-chloro-4-nitrophenyl)carbamate (PubChem CID 5055099) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is methyl N-(2-chloro-4-nitrophenyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-chloro-4-nitrophenyl)carbamate
PubChem CID5055099
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Namemethyl N-(2-chloro-4-nitrophenyl)carbamate
SMILESCOC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7ClN2O4/c1-15-8(12)10-7-3-2-5(11(13)14)4-6(7)9/h2-4H,1H3,(H,10,12)
InChIKeyNNIMLKVVTNRDFC-UHFFFAOYSA-N
XLogP2.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 52.43
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

2-hydroxyethyl N-(2-chloro-4-nitrophenyl)carbamate
CID 79345171
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2,4-dichloronaphthalen-1-yl) N-(2-chloro-4-nitrophenyl)carbamate
CID 5238359
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
(4-fluorophenyl)methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 3455489

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-chloro-4-nitrophenyl)carbamate?
The IUPAC name of methyl N-(2-chloro-4-nitrophenyl)carbamate (CID 5055099) is methyl N-(2-chloro-4-nitrophenyl)carbamate.
What is the SMILES notation for methyl N-(2-chloro-4-nitrophenyl)carbamate?
The canonical SMILES for methyl N-(2-chloro-4-nitrophenyl)carbamate is COC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl N-(2-chloro-4-nitrophenyl)carbamate?
The InChIKey is NNIMLKVVTNRDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c1-15-8(12)10-7-3-2-5(11(13)14)4-6(7)9/h2-4H,1H3,(H,10,12).
What are the key properties of methyl N-(2-chloro-4-nitrophenyl)carbamate?
methyl N-(2-chloro-4-nitrophenyl)carbamate has a molecular weight of 230.61 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-chloro-4-nitrophenyl)carbamate is sourced from PubChem (CID 5055099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).