2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide

C10H12ClN3O4S — CID 113336666

IUPAC2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
SMILESCC(CNC(=O)c1ccnc(Cl)c1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C10H12ClN3O4S/c1-6(19(2)18)5-13-10(15)7-3-4-12-9(11)8(7)14(16)17/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeySOELPHCGEZCCBX-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.14
Rot. Bonds5

About 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide

2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide (PubChem CID 113336666) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
PubChem CID113336666
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
SMILESCC(CNC(=O)c1ccnc(Cl)c1[N+](=O)[O-])S(C)=O
InChIInChI=1S/C10H12ClN3O4S/c1-6(19(2)18)5-13-10(15)7-3-4-12-9(11)8(7)14(16)17/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeySOELPHCGEZCCBX-UHFFFAOYSA-N
XLogP1.14
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.14
H-Bond Donors ≤ 51
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-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 107299490
2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide
CID 113247244
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 114036572

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide (CID 113336666) is 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide is CC(CNC(=O)c1ccnc(Cl)c1[N+](=O)[O-])S(C)=O.
What is the InChIKey of 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide?
The InChIKey is SOELPHCGEZCCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c1-6(19(2)18)5-13-10(15)7-3-4-12-9(11)8(7)14(16)17/h3-4,6H,5H2,1-2H3,(H,13,15).
What are the key properties of 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide?
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide has a molecular weight of 305.74 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 113336666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).