(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

C14H7N3O4 — CID 25111457

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2o1
InChIInChI=1S/C14H7N3O4/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7+
InChIKeyZYTRJXROMQJXNJ-VQHVLOKHSA-N
MW281.23 g/mol
LogP3.39
Rot. Bonds3

About (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile (PubChem CID 25111457) has the molecular formula C14H7N3O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
PubChem CID25111457
Molecular FormulaC14H7N3O4
Molecular Weight281.23 g/mol
Exact Mass281.04
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2o1
InChIInChI=1S/C14H7N3O4/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7+
InChIKeyZYTRJXROMQJXNJ-VQHVLOKHSA-N
XLogP3.39
TPSA106.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 3833962
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzoxazole
CID 14738165
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126050233
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 3749661
2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 4051083
2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 5196235
(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
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile (CID 25111457) is (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The InChIKey is ZYTRJXROMQJXNJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H7N3O4/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile has a molecular weight of 281.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 25111457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).