(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile

C20H18N4O4 — CID 110533873

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H18N4O4/c1-3-27-18-11-19(28-4-2)17(24(25)26)10-13(18)9-14(12-21)20-22-15-7-5-6-8-16(15)23-20/h5-11H,3-4H2,1-2H3,(H,22,23)/b14-9-
InChIKeyKAYATVWWBYSKST-ZROIWOOFSA-N
MW378.39 g/mol
LogP4.33
Rot. Bonds7

About (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 110533873) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
PubChem CID110533873
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=C(/C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H18N4O4/c1-3-27-18-11-19(28-4-2)17(24(25)26)10-13(18)9-14(12-21)20-22-15-7-5-6-8-16(15)23-20/h5-11H,3-4H2,1-2H3,(H,22,23)/b14-9-
InChIKeyKAYATVWWBYSKST-ZROIWOOFSA-N
XLogP4.33
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.33
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

2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
(E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dichloro-4-nitrophenyl)prop-2-enenitrile
CID 5336090
(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile
CID 7911627
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126092341
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126093088
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 110530972
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile (CID 110533873) is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile is CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=C(/C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile?
The InChIKey is KAYATVWWBYSKST-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-3-27-18-11-19(28-4-2)17(24(25)26)10-13(18)9-14(12-21)20-22-15-7-5-6-8-16(15)23-20/h5-11H,3-4H2,1-2H3,(H,22,23)/b14-9-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 378.39 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 110533873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).