(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile

C18H13N5O3 — CID 135766941

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile
SMILESN#C/C(=C(/O)C/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H13N5O3/c19-9-14(18-21-15-6-1-2-7-16(15)22-18)17(24)11-20-10-12-4-3-5-13(8-12)23(25)26/h1-8,10,24H,11H2,(H,21,22)/b17-14-,20-10+
InChIKeyABHKBLDYTBAPSH-AZNFOZBCSA-N
MW347.33 g/mol
LogP3.38
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile (PubChem CID 135766941) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile
PubChem CID135766941
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile
SMILESN#C/C(=C(/O)C/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H13N5O3/c19-9-14(18-21-15-6-1-2-7-16(15)22-18)17(24)11-20-10-12-4-3-5-13(8-12)23(25)26/h1-8,10,24H,11H2,(H,21,22)/b17-14-,20-10+
InChIKeyABHKBLDYTBAPSH-AZNFOZBCSA-N
XLogP3.38
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3-nitrophenyl)prop-2-enoate
CID 135613866
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-chloro-4-nitrobenzoate
CID 5121446
(Z)-2-(1H-benzimidazol-2-yl)-4-(benzylideneamino)oxy-3-hydroxybut-2-enenitrile
CID 135717121
(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
CID 135402700
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 135840317
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile
CID 135404680
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 137287568
2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole
CID 98127443
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile (CID 135766941) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile is N#C/C(=C(/O)C/N=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile?
The InChIKey is ABHKBLDYTBAPSH-AZNFOZBCSA-N. The full InChI is InChI=1S/C18H13N5O3/c19-9-14(18-21-15-6-1-2-7-16(15)22-18)17(24)11-20-10-12-4-3-5-13(8-12)23(25)26/h1-8,10,24H,11H2,(H,21,22)/b17-14-,20-10+.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile has a molecular weight of 347.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(3-nitrophenyl)methylideneamino]but-2-enenitrile is sourced from PubChem (CID 135766941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).