(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile

C16H9ClN4O3 — CID 6089797

IUPAC(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9ClN4O3/c17-11-1-6-15-14(7-11)20-16(24-15)10(8-18)9-19-12-2-4-13(5-3-12)21(22)23/h1-7,9,19H/b10-9+
InChIKeyOGMOVFZQNLFRTC-MDZDMXLPSA-N
MW340.73 g/mol
LogP4.37
Rot. Bonds4

About (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile (PubChem CID 6089797) has the molecular formula C16H9ClN4O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
PubChem CID6089797
Molecular FormulaC16H9ClN4O3
Molecular Weight340.73 g/mol
Exact Mass340.04
IUPAC Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9ClN4O3/c17-11-1-6-15-14(7-11)20-16(24-15)10(8-18)9-19-12-2-4-13(5-3-12)21(22)23/h1-7,9,19H/b10-9+
InChIKeyOGMOVFZQNLFRTC-MDZDMXLPSA-N
XLogP4.37
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.37
H-Bond Donors ≤ 51
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

4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-chloro-2-nitroanilino)prop-2-enal
CID 4136963
3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 5243016
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135543161
N-(5-chloro-1,3-benzoxazol-2-yl)-2-(4-nitroanilino)benzamide
CID 70868027
(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-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
CID 18528496
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497
potassium 5-chloro-1,3-benzoxazole-2-carboxylate
CID 156621025
2-(4-nitroanilino)-1,3-benzoxazol-5-ol
CID 142736200

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile (CID 6089797) is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile is N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile?
The InChIKey is OGMOVFZQNLFRTC-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H9ClN4O3/c17-11-1-6-15-14(7-11)20-16(24-15)10(8-18)9-19-12-2-4-13(5-3-12)21(22)23/h1-7,9,19H/b10-9+.
What are the key properties of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile?
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile has a molecular weight of 340.73 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 6089797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).