N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide

C16H17N3O4 — CID 26708469

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2cc([N+](=O)[O-])c[nH]c2=O)c1
InChIInChI=1S/C16H17N3O4/c1-9-4-5-10(2)13(6-9)11(3)18-16(21)14-7-12(19(22)23)8-17-15(14)20/h4-8,11H,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyHFFMFGGCYILHAC-NSHDSACASA-N
MW315.33 g/mol
LogP2.39
Rot. Bonds4

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 26708469) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
PubChem CID26708469
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2cc([N+](=O)[O-])c[nH]c2=O)c1
InChIInChI=1S/C16H17N3O4/c1-9-4-5-10(2)13(6-9)11(3)18-16(21)14-7-12(19(22)23)8-17-15(14)20/h4-8,11H,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyHFFMFGGCYILHAC-NSHDSACASA-N
XLogP2.39
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(2,5-dimethylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 17495468
5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470087
(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 63715717
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327139
N-[1-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethoxybenzamide
CID 16549124
2,5-dibromo-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 114371335
N-[1-(2,5-dimethylphenyl)ethyl]-2,5-difluorobenzamide
CID 16560846
4-amino-N-[1-(2,5-dimethylphenyl)ethyl]-3-methylbenzamide
CID 43713071
2,5-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 31178331
N-(2-amino-2-oxoethyl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 60715827
2-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-4-fluorobenzamide
CID 17167985

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide (CID 26708469) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide is Cc1ccc(C)c([C@H](C)NC(=O)c2cc([N+](=O)[O-])c[nH]c2=O)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is HFFMFGGCYILHAC-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-4-5-10(2)13(6-9)11(3)18-16(21)14-7-12(19(22)23)8-17-15(14)20/h4-8,11H,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 26708469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).