2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile

C16H9N3O3 — CID 3833962

IUPAC2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc2ccccc2o1
InChIInChI=1S/C16H9N3O3/c17-10-12(8-11-4-3-5-13(9-11)19(20)21)16-18-14-6-1-2-7-15(14)22-16/h1-9H
InChIKeyXEGLLDFKCXGJGX-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.80
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile

2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3833962) has the molecular formula C16H9N3O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID3833962
Molecular FormulaC16H9N3O3
Molecular Weight291.27 g/mol
Exact Mass291.06
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc2ccccc2o1
InChIInChI=1S/C16H9N3O3/c17-10-12(8-11-4-3-5-13(9-11)19(20)21)16-18-14-6-1-2-7-15(14)22-16/h1-9H
InChIKeyXEGLLDFKCXGJGX-UHFFFAOYSA-N
XLogP3.80
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 25111457
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7407189
2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3811059
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126050233
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126092720
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707156
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile (CID 3833962) is 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is XEGLLDFKCXGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3/c17-10-12(8-11-4-3-5-13(9-11)19(20)21)16-18-14-6-1-2-7-15(14)22-16/h1-9H.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 291.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3833962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).