(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile

C16H10N4O3 — CID 790172

IUPAC(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-10-11(16-18-13-6-1-2-7-14(13)19-16)4-3-5-12-8-9-15(23-12)20(21)22/h1-9H,(H,18,19)/b5-3+,11-4+
InChIKeyNCBUBVAEPBALGP-NIDLAPIMSA-N
MW306.28 g/mol
LogP3.68
Rot. Bonds4

About (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile

(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile (PubChem CID 790172) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile
PubChem CID790172
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-10-11(16-18-13-6-1-2-7-14(13)19-16)4-3-5-12-8-9-15(23-12)20(21)22/h1-9H,(H,18,19)/b5-3+,11-4+
InChIKeyNCBUBVAEPBALGP-NIDLAPIMSA-N
XLogP3.68
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile (CID 790172) is (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile is N#C/C(=C\C=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile?
The InChIKey is NCBUBVAEPBALGP-NIDLAPIMSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-10-11(16-18-13-6-1-2-7-14(13)19-16)4-3-5-12-8-9-15(23-12)20(21)22/h1-9H,(H,18,19)/b5-3+,11-4+.
What are the key properties of (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile?
(2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile has a molecular weight of 306.28 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(1H-benzimidazol-2-yl)-5-(5-nitrofuran-2-yl)penta-2,4-dienenitrile is sourced from PubChem (CID 790172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).