2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol

C20H14N4O3 — CID 3956379

IUPAC2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIInChI=1S/C20H14N4O3/c25-18-10-9-12(24(26)27)11-14(18)20-21-15-6-2-1-5-13(15)19-22-16-7-3-4-8-17(16)23(19)20/h1-11,20-21,25H
InChIKeyWZQOEGSHGIETJO-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.29
Rot. Bonds2

About 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol

2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol (PubChem CID 3956379) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol.

Molecular Properties

Compound Name2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol
PubChem CID3956379
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C2Nc3ccccc3-c3nc4ccccc4n32)c1
InChIInChI=1S/C20H14N4O3/c25-18-10-9-12(24(26)27)11-14(18)20-21-15-6-2-1-5-13(15)19-22-16-7-3-4-8-17(16)23(19)20/h1-11,20-21,25H
InChIKeyWZQOEGSHGIETJO-UHFFFAOYSA-N
XLogP4.29
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
3-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10357932
1-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10804748
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
2-(2-Hydroxy-5-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135407736
2-phenyl-4-(piperidin-1-ylmethyl)-1H-benzimidazol-5-ol
CID 1394668
{amino[2-(2-hydroxy-5-nitrophenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium
CID 135559079
2-[(1-Benzyl-2-methyl-1H-benzoimidazol-5-ylamino)-methyl]-4-nitro-phenol
CID 1111674
4-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-benzimidazol-5-ol
CID 70691641
2-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]-1H-benzimidazol-5-ol
CID 70695843
2-(Diethylaminomethyl)-4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]phenol
CID 164615603

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol?
The IUPAC name of 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol (CID 3956379) is 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol.
What is the SMILES notation for 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol?
The canonical SMILES for 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C2Nc3ccccc3-c3nc4ccccc4n32)c1.
What is the InChIKey of 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol?
The InChIKey is WZQOEGSHGIETJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-18-10-9-12(24(26)27)11-14(18)20-21-15-6-2-1-5-13(15)19-22-16-7-3-4-8-17(16)23(19)20/h1-11,20-21,25H.
What are the key properties of 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol?
2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol has a molecular weight of 358.36 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl)-4-nitrophenol is sourced from PubChem (CID 3956379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).