3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C18H14N4O4 — CID 4566805

IUPAC3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14N4O4/c1-10-3-4-13-14(5-10)21-18(20-13)12(9-19)6-11-7-15(22(24)25)17(23)16(8-11)26-2/h3-8,23H,1-2H3,(H,20,21)
InChIKeyMEMKDJAGJLJEOO-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.56
Rot. Bonds4

About 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4566805) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID4566805
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14N4O4/c1-10-3-4-13-14(5-10)21-18(20-13)12(9-19)6-11-7-15(22(24)25)17(23)16(8-11)26-2/h3-8,23H,1-2H3,(H,20,21)
InChIKeyMEMKDJAGJLJEOO-UHFFFAOYSA-N
XLogP3.56
TPSA125.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4679759
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 136781842
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 4017654
3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3543339
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289900
(Z)-3-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124551388
(Z)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 22305582
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5140459
3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4528039
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289996

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 4566805) is 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is MEMKDJAGJLJEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-10-3-4-13-14(5-10)21-18(20-13)12(9-19)6-11-7-15(22(24)25)17(23)16(8-11)26-2/h3-8,23H,1-2H3,(H,20,21).
What are the key properties of 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 350.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4566805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).