2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile

C16H11N5O3 — CID 43865837

IUPAC2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NCc1ccncc1
InChIInChI=1S/C16H11N5O3/c17-9-13-16(19-10-11-5-7-18-8-6-11)24-15(20-13)12-3-1-2-4-14(12)21(22)23/h1-8,19H,10H2
InChIKeyOMTYPAJSHCTXMK-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.13
Rot. Bonds5

About 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 43865837) has the molecular formula C16H11N5O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID43865837
Molecular FormulaC16H11N5O3
Molecular Weight321.30 g/mol
Exact Mass321.09
IUPAC Name2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NCc1ccncc1
InChIInChI=1S/C16H11N5O3/c17-9-13-16(19-10-11-5-7-18-8-6-11)24-15(20-13)12-3-1-2-4-14(12)21(22)23/h1-8,19H,10H2
InChIKeyOMTYPAJSHCTXMK-UHFFFAOYSA-N
XLogP3.13
TPSA117.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
CID 43865830
5-amino-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 66007412
5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 43865881
2-pentan-3-yl-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4700371
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
5-(2,6-dimethylmorpholin-4-yl)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
CID 3774642
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
5-[[4-(2-fluorophenoxy)phenyl]methylamino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 171692000
N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide
CID 16646652
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
2-(4-tert-butylphenyl)-5-(pyridin-1-ium-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 4218608
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 43865837) is 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NCc1ccncc1.
What is the InChIKey of 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is OMTYPAJSHCTXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3/c17-9-13-16(19-10-11-5-7-18-8-6-11)24-15(20-13)12-3-1-2-4-14(12)21(22)23/h1-8,19H,10H2.
What are the key properties of 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile?
2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 321.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 43865837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).