2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile

C13H12N4O3 — CID 43865830

IUPAC2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Nc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N
InChIInChI=1S/C13H12N4O3/c1-8(2)15-13-10(7-14)16-12(20-13)9-5-3-4-6-11(9)17(18)19/h3-6,8,15H,1-2H3
InChIKeyAJJDYBCNEABGJB-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.94
Rot. Bonds4

About 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile

2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 43865830) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
PubChem CID43865830
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Nc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N
InChIInChI=1S/C13H12N4O3/c1-8(2)15-13-10(7-14)16-12(20-13)9-5-3-4-6-11(9)17(18)19/h3-6,8,15H,1-2H3
InChIKeyAJJDYBCNEABGJB-UHFFFAOYSA-N
XLogP2.94
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.94
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

5-amino-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 66007412
2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 43865837
5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 43865881
5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 3774642
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 65288433
5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile
CID 21093483
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
CID 10727632
6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461
6-[1-(4-methylphenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471487
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile (CID 43865830) is 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile is CC(C)Nc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N.
What is the InChIKey of 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is AJJDYBCNEABGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8(2)15-13-10(7-14)16-12(20-13)9-5-3-4-6-11(9)17(18)19/h3-6,8,15H,1-2H3.
What are the key properties of 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile?
2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 272.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 43865830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).