ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate

C9H10ClN3O4 — CID 91622931

IUPACethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)c1ccc(Cl)nc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O4/c1-3-17-9(14)12(2)6-4-5-7(10)11-8(6)13(15)16/h4-5H,3H2,1-2H3
InChIKeyADDHMOVDMXAUPI-UHFFFAOYSA-N
MW259.65 g/mol
LogP2.24
Rot. Bonds3

About ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate

ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate (PubChem CID 91622931) has the molecular formula C9H10ClN3O4 and a molecular weight of 259.65 g/mol. Its IUPAC name is ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate
PubChem CID91622931
Molecular FormulaC9H10ClN3O4
Molecular Weight259.65 g/mol
Exact Mass259.04
IUPAC Nameethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)c1ccc(Cl)nc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O4/c1-3-17-9(14)12(2)6-4-5-7(10)11-8(6)13(15)16/h4-5H,3H2,1-2H3
InChIKeyADDHMOVDMXAUPI-UHFFFAOYSA-N
XLogP2.24
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
ethyl N-[5-[ethoxycarbonyl(methyl)amino]naphthalen-1-yl]-N-methylcarbamate
CID 66870694
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate
CID 166828436
N-(6-chloro-2-methyl-3-pyridinyl)-N-methylacetamide
CID 167350489
ethyl N-(2-carbamoylphenyl)-N-methylcarbamate
CID 174425529
ethyl N-methyl-N-nitrocarbamate
CID 14381973
2-[(6-chloro-3-nitro-2-pyridinyl)-ethylamino]acetamide
CID 103103661
ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
CID 133096630
ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 170073021

Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate?
The IUPAC name of ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate (CID 91622931) is ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate is CCOC(=O)N(C)c1ccc(Cl)nc1[N+](=O)[O-].
What is the InChIKey of ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate?
The InChIKey is ADDHMOVDMXAUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O4/c1-3-17-9(14)12(2)6-4-5-7(10)11-8(6)13(15)16/h4-5H,3H2,1-2H3.
What are the key properties of ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate?
ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate has a molecular weight of 259.65 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 91622931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).