N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide

C16H12N4O4 — CID 87004911

IUPACN-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1cc(-c2cccnc2)on1
InChIInChI=1S/C16H12N4O4/c21-16(18-10-11-4-1-2-6-14(11)20(22)23)13-8-15(24-19-13)12-5-3-7-17-9-12/h1-9H,10H2,(H,18,21)
InChIKeyNYSPEAJPGINYOB-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.57
Rot. Bonds5

About N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide

N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide (PubChem CID 87004911) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
PubChem CID87004911
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC NameN-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1cc(-c2cccnc2)on1
InChIInChI=1S/C16H12N4O4/c21-16(18-10-11-4-1-2-6-14(11)20(22)23)13-8-15(24-19-13)12-5-3-7-17-9-12/h1-9H,10H2,(H,18,21)
InChIKeyNYSPEAJPGINYOB-UHFFFAOYSA-N
XLogP2.57
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-[(2-nitrophenyl)methyl]pyrazine-2-carboxamide
CID 47249635
N-ethyl-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 170210039
N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 52986105
propan-2-yl 3-(2-nitrophenyl)-3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]propanoate
CID 55758543
5-phenyl-N-(2-pyridin-3-ylethyl)-1,2-oxazole-3-carboxamide
CID 24738148
N-[(1-hydroxycyclobutyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 111445679
2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866508
5-[(2-nitrophenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607472
5-phenyl-N-[3-(pyridine-3-carbonylamino)propyl]-1,2-oxazole-3-carboxamide
CID 118877101
N-[[3-(2-oxo-1H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 136962336
N-[(2-nitrophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 60979424
N-(2-methylphenyl)-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 52986112

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide (CID 87004911) is N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide is O=C(NCc1ccccc1[N+](=O)[O-])c1cc(-c2cccnc2)on1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
The InChIKey is NYSPEAJPGINYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-16(18-10-11-4-1-2-6-14(11)20(22)23)13-8-15(24-19-13)12-5-3-7-17-9-12/h1-9H,10H2,(H,18,21).
What are the key properties of N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide?
N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide has a molecular weight of 324.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 87004911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).