[amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium

C14H12N5O3+ — CID 135559079

IUPAC[amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2c1
InChIInChI=1S/C14H11N5O3/c15-13(16)7-1-3-10-11(5-7)18-14(17-10)9-6-8(19(21)22)2-4-12(9)20/h1-6,20H,(H3,15,16)(H,17,18)/p+1
InChIKeyXDLJIVLILSOHRM-UHFFFAOYSA-O
MW298.28 g/mol
LogP0.31
Rot. Bonds3

About [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium

[amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium (PubChem CID 135559079) has the molecular formula C14H12N5O3+ and a molecular weight of 298.28 g/mol. Its IUPAC name is [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium
PubChem CID135559079
Molecular FormulaC14H12N5O3+
Molecular Weight298.28 g/mol
Exact Mass298.09
IUPAC Name[amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2c1
InChIInChI=1S/C14H11N5O3/c15-13(16)7-1-3-10-11(5-7)18-14(17-10)9-6-8(19(21)22)2-4-12(9)20/h1-6,20H,(H3,15,16)(H,17,18)/p+1
InChIKeyXDLJIVLILSOHRM-UHFFFAOYSA-O
XLogP0.31
TPSA143.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(5,6-Dimethyl-2-benzimidazolyl)phenol
CID 246546
2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
2-(2-hydroxy-(1,1'-biphenyl)-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
CID 1504
Cra_1144
CID 1506
3-(1H-Benzoimidazol-2-yl)-phenol
CID 763204
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
CID 135430716
2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-dihydroxy-5'-nitrobiphenyl-3-yl]-succinic acid
CID 135543057
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benzodiazol-2-yl}-6-phenylbenzen-1-olate
CID 135559082
Cra_1802
CID 447502
Cra_9785
CID 447514
2-{[(E)-2-Hydroxymethyl-benzoimidazol-1-ylimino]-methyl}-4-nitro-phenol
CID 135630185
Benzimidazole derivative 3
CID 5268800

Frequently Asked Questions

What is the IUPAC name of [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium?
The IUPAC name of [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium (CID 135559079) is [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium.
What is the SMILES notation for [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium?
The canonical SMILES for [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium is NC(=[NH2+])c1ccc2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2c1.
What is the InChIKey of [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium?
The InChIKey is XDLJIVLILSOHRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11N5O3/c15-13(16)7-1-3-10-11(5-7)18-14(17-10)9-6-8(19(21)22)2-4-12(9)20/h1-6,20H,(H3,15,16)(H,17,18)/p+1.
What are the key properties of [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium?
[amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium has a molecular weight of 298.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-(2-hydroxy-5-nitrophenyl)-3H-benzimidazol-5-yl]methylidene]azanium is sourced from PubChem (CID 135559079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).