2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol

C14H11N5O3 — CID 135497968

IUPAC2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H11N5O3/c20-13-6-5-10(19(21)22)7-9(13)8-15-18-14-16-11-3-1-2-4-12(11)17-14/h1-8,20H,(H2,16,17,18)/b15-8+
InChIKeyINTFNAOTAHTHOX-OVCLIPMQSA-N
MW297.27 g/mol
LogP2.62
Rot. Bonds4

About 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol

2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol (PubChem CID 135497968) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
PubChem CID135497968
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H11N5O3/c20-13-6-5-10(19(21)22)7-9(13)8-15-18-14-16-11-3-1-2-4-12(11)17-14/h1-8,20H,(H2,16,17,18)/b15-8+
InChIKeyINTFNAOTAHTHOX-OVCLIPMQSA-N
XLogP2.62
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

Cra_1144
CID 1506
2-{[(E)-2-Hydroxymethyl-benzoimidazol-1-ylimino]-methyl}-4-nitro-phenol
CID 135630185
4-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}-6-nitrobenzene-1,3-diol
CID 135497940
2-(2-Hydroxy-5-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135407736
2-(2-hydroxy-phenyl)-3H-benzoimidazole-5-carboxamidine
CID 1505
6-(5-Nitro-1,3-dihydro-2H-benzimidazol-2-ylidene)cyclohexa-2,4-dien-1-one
CID 135425075
4-(diethylamino)-2-hydroxybenzaldehyde 1H-benzimidazol-2-ylhydrazone
CID 135490280
4-fluoro-2-(6-nitro-1H-benzimidazol-2-yl)phenol
CID 137229838
{amino[2-(2-hydroxy-5-nitrophenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium
CID 135559079
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2882469
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-methoxyphenol
CID 2882733
4-(Benzimidazol-2-ylamino)-2,6-bis[(diethylamino)methyl]phenol
CID 3292638

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol (CID 135497968) is 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
The InChIKey is INTFNAOTAHTHOX-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N5O3/c20-13-6-5-10(19(21)22)7-9(13)8-15-18-14-16-11-3-1-2-4-12(11)17-14/h1-8,20H,(H2,16,17,18)/b15-8+.
What are the key properties of 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol?
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol has a molecular weight of 297.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-nitrophenol is sourced from PubChem (CID 135497968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).