N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide

C13H20N4O4 — CID 124881906

IUPACN-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
SMILESCNc1nccc(C(=O)NC[C@@H](C)C[C@@H](C)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8(6-9(2)18)7-16-13(19)10-4-5-15-12(14-3)11(10)17(20)21/h4-5,8-9,18H,6-7H2,1-3H3,(H,14,15)(H,16,19)/t8-,9+/m0/s1
InChIKeyXSACCPYUQDSDFQ-DTWKUNHWSA-N
MW296.33 g/mol
LogP1.17
Rot. Bonds7

About N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide

N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide (PubChem CID 124881906) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
PubChem CID124881906
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC NameN-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
SMILESCNc1nccc(C(=O)NC[C@@H](C)C[C@@H](C)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8(6-9(2)18)7-16-13(19)10-4-5-15-12(14-3)11(10)17(20)21/h4-5,8-9,18H,6-7H2,1-3H3,(H,14,15)(H,16,19)/t8-,9+/m0/s1
InChIKeyXSACCPYUQDSDFQ-DTWKUNHWSA-N
XLogP1.17
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(2R,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
CID 124881918
4-bromo-N-(4-hydroxy-2-methylpentyl)-2-nitrobenzamide
CID 111859448
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
N-(4-hydroxy-2-methylpentyl)furan-2-carboxamide
CID 111447853
5-bromo-2-hydroxy-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111662219
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111447058
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(4-hydroxy-2-methylpentyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 111447628

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide?
The IUPAC name of N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide (CID 124881906) is N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide?
The canonical SMILES for N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide is CNc1nccc(C(=O)NC[C@@H](C)C[C@@H](C)O)c1[N+](=O)[O-].
What is the InChIKey of N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide?
The InChIKey is XSACCPYUQDSDFQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8(6-9(2)18)7-16-13(19)10-4-5-15-12(14-3)11(10)17(20)21/h4-5,8-9,18H,6-7H2,1-3H3,(H,14,15)(H,16,19)/t8-,9+/m0/s1.
What are the key properties of N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide?
N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 124881906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).