(Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile

C22H14N6O4 — CID 39386045

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H14N6O4/c23-12-15(20-24-16-3-1-2-4-17(16)25-20)11-14-7-5-13(6-8-14)9-10-18-19(28(31)32)21(29)27-22(30)26-18/h1-11H,(H,24,25)(H2,26,27,29,30)/b10-9+,15-11-
InChIKeyRDTDTUGBKGXHEN-RKVFCIRRSA-N
MW426.39 g/mol
LogP3.08
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile (PubChem CID 39386045) has the molecular formula C22H14N6O4 and a molecular weight of 426.39 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile
PubChem CID39386045
Molecular FormulaC22H14N6O4
Molecular Weight426.39 g/mol
Exact Mass426.11
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H14N6O4/c23-12-15(20-24-16-3-1-2-4-17(16)25-20)11-14-7-5-13(6-8-14)9-10-18-19(28(31)32)21(29)27-22(30)26-18/h1-11H,(H,24,25)(H2,26,27,29,30)/b10-9+,15-11-
InChIKeyRDTDTUGBKGXHEN-RKVFCIRRSA-N
XLogP3.08
TPSA161.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
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'}

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 5083643

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile (CID 39386045) is (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile is N#C/C(=C/c1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile?
The InChIKey is RDTDTUGBKGXHEN-RKVFCIRRSA-N. The full InChI is InChI=1S/C22H14N6O4/c23-12-15(20-24-16-3-1-2-4-17(16)25-20)11-14-7-5-13(6-8-14)9-10-18-19(28(31)32)21(29)27-22(30)26-18/h1-11H,(H,24,25)(H2,26,27,29,30)/b10-9+,15-11-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile has a molecular weight of 426.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 39386045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).