2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide

C11H12ClN3O3S — CID 107299490

IUPAC2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
SMILESCSC1(CNC(=O)c2ccnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H12ClN3O3S/c1-19-11(3-4-11)6-14-10(16)7-2-5-13-9(12)8(7)15(17)18/h2,5H,3-4,6H2,1H3,(H,14,16)
InChIKeyFNZCCXIEVLNGAM-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.27
Rot. Bonds5

About 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide

2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide (PubChem CID 107299490) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
PubChem CID107299490
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.75 g/mol
Exact Mass301.03
IUPAC Name2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
SMILESCSC1(CNC(=O)c2ccnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H12ClN3O3S/c1-19-11(3-4-11)6-14-10(16)7-2-5-13-9(12)8(7)15(17)18/h2,5H,3-4,6H2,1H3,(H,14,16)
InChIKeyFNZCCXIEVLNGAM-UHFFFAOYSA-N
XLogP2.27
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.27
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-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide
CID 113247244
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide
CID 64856476
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
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-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
2-amino-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridine-3-carboxamide
CID 107299437
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide (CID 107299490) is 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide is CSC1(CNC(=O)c2ccnc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide?
The InChIKey is FNZCCXIEVLNGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-19-11(3-4-11)6-14-10(16)7-2-5-13-9(12)8(7)15(17)18/h2,5H,3-4,6H2,1H3,(H,14,16).
What are the key properties of 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide?
2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide has a molecular weight of 301.75 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 107299490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).