2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide

C14H12N6O4 — CID 99701279

IUPAC2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1)c1ncon1
InChIInChI=1S/C14H12N6O4/c1-8(12-16-7-24-19-12)17-14(21)11-6-15-13(18-11)9-3-2-4-10(5-9)20(22)23/h2-8H,1H3,(H,15,18)(H,17,21)/t8-/m0/s1
InChIKeyXMKAOBIYUUJNLR-QMMMGPOBSA-N
MW328.29 g/mol
LogP1.86
Rot. Bonds5

About 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide

2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide (PubChem CID 99701279) has the molecular formula C14H12N6O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide
PubChem CID99701279
Molecular FormulaC14H12N6O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Name2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1)c1ncon1
InChIInChI=1S/C14H12N6O4/c1-8(12-16-7-24-19-12)17-14(21)11-6-15-13(18-11)9-3-2-4-10(5-9)20(22)23/h2-8H,1H3,(H,15,18)(H,17,21)/t8-/m0/s1
InChIKeyXMKAOBIYUUJNLR-QMMMGPOBSA-N
XLogP1.86
TPSA139.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 2774286
2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109153
N-[2-(cyclopropylcarbamoyl)-4-methoxyphenyl]-2-(3-nitrophenyl)-1H-imidazole-5-carboxamide
CID 75455496
5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66315548
(4-methyl-1,3-thiazol-2-yl)methyl 2-(3-nitrophenyl)-1H-imidazole-5-carboxylate
CID 75504243
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
CID 62757546

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide (CID 99701279) is 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide is C[C@H](NC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1)c1ncon1.
What is the InChIKey of 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide?
The InChIKey is XMKAOBIYUUJNLR-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12N6O4/c1-8(12-16-7-24-19-12)17-14(21)11-6-15-13(18-11)9-3-2-4-10(5-9)20(22)23/h2-8H,1H3,(H,15,18)(H,17,21)/t8-/m0/s1.
What are the key properties of 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide?
2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide has a molecular weight of 328.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-N-[(1S)-1-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 99701279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).