2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile

C18H15N5O2 — CID 4202878

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O2/c1-22(2)16-8-7-12(10-17(16)23(24)25)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-10H,1-2H3,(H,20,21)
InChIKeyMOGDYCZCSNYIAS-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.60
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile (PubChem CID 4202878) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
PubChem CID4202878
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O2/c1-22(2)16-8-7-12(10-17(16)23(24)25)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-10H,1-2H3,(H,20,21)
InChIKeyMOGDYCZCSNYIAS-UHFFFAOYSA-N
XLogP3.60
TPSA98.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile
CID 5286784
2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]propanedinitrile
CID 7661919
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 110530972
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
3-(4-bromo-3-nitrophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3961258
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile (CID 4202878) is 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile is CN(C)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile?
The InChIKey is MOGDYCZCSNYIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-22(2)16-8-7-12(10-17(16)23(24)25)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-10H,1-2H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile has a molecular weight of 333.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 4202878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).