2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide

C10H12ClN3O3S — CID 103747642

IUPAC2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
SMILESCSCCN(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O3S/c1-13(3-4-18-2)10(15)7-5-9(11)12-6-8(7)14(16)17/h5-6H,3-4H2,1-2H3
InChIKeyBNFCQJABXHCCLH-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.08
Rot. Bonds5

About 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide

2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide (PubChem CID 103747642) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
PubChem CID103747642
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
SMILESCSCCN(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O3S/c1-13(3-4-18-2)10(15)7-5-9(11)12-6-8(7)14(16)17/h5-6H,3-4H2,1-2H3
InChIKeyBNFCQJABXHCCLH-UHFFFAOYSA-N
XLogP2.08
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.08
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

2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 103771796
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733520
N-methyl-5-(methylamino)-N-(2-methylsulfanylethyl)-2-nitrobenzamide
CID 112664132
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
CID 112697981
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-nitropyridine-4-carboxamide
CID 103855583
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
2-amino-N-(3-hydroxypropyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114230892
2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
CID 103758649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide (CID 103747642) is 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide is CSCCN(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
The InChIKey is BNFCQJABXHCCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c1-13(3-4-18-2)10(15)7-5-9(11)12-6-8(7)14(16)17/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide?
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide has a molecular weight of 289.74 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103747642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).