5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

C14H9N5O6 — CID 3291118

IUPAC5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)cc2[nH]1
InChIInChI=1S/C14H9N5O6/c20-13-7(3-9(18(22)23)5-12(13)19(24)25)6-15-8-1-2-10-11(4-8)17-14(21)16-10/h1-6,20H,(H2,16,17,21)/b15-6+
InChIKeyIGRVGPGVBYBJOJ-GIDUJCDVSA-N
MW343.26 g/mol
LogP2.13
Rot. Bonds4

About 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 3291118) has the molecular formula C14H9N5O6 and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID3291118
Molecular FormulaC14H9N5O6
Molecular Weight343.26 g/mol
Exact Mass343.06
IUPAC Name5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)cc2[nH]1
InChIInChI=1S/C14H9N5O6/c20-13-7(3-9(18(22)23)5-12(13)19(24)25)6-15-8-1-2-10-11(4-8)17-14(21)16-10/h1-6,20H,(H2,16,17,21)/b15-6+
InChIKeyIGRVGPGVBYBJOJ-GIDUJCDVSA-N
XLogP2.13
TPSA167.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3258918
5-[(2-chloro-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3100348
2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol
CID 3534071
2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
CID 135412392
5-[(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4056938
5-[(2-hydroxy-4-methylphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4516447
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
CID 135814103
3-chloro-N-[3-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]phenyl]benzamide
CID 135799783
2-(1H-indazol-5-yliminomethyl)-6-methoxy-4-nitrophenol
CID 3116012
2-iodo-6-[(4-iodophenyl)iminomethyl]-4-nitrophenol
CID 4080590

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 3291118) is 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)cc2[nH]1.
What is the InChIKey of 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IGRVGPGVBYBJOJ-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H9N5O6/c20-13-7(3-9(18(22)23)5-12(13)19(24)25)6-15-8-1-2-10-11(4-8)17-14(21)16-10/h1-6,20H,(H2,16,17,21)/b15-6+.
What are the key properties of 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 343.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3291118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).