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

C20H13ClN4O3 — CID 135874270

IUPAC4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1O
InChIInChI=1S/C20H13ClN4O3/c21-11-9-13(18(26)17(10-11)25(27)28)20-22-14-6-2-1-5-12(14)19-23-15-7-3-4-8-16(15)24(19)20/h1-10,20,22,26H/t20-/m1/s1
InChIKeyGSDFGRKPOLEWNG-HXUWFJFHSA-N
MW392.80 g/mol
LogP4.94
Rot. Bonds2

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

4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol (PubChem CID 135874270) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol
PubChem CID135874270
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC Name4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1O
InChIInChI=1S/C20H13ClN4O3/c21-11-9-13(18(26)17(10-11)25(27)28)20-22-14-6-2-1-5-12(14)19-23-15-7-3-4-8-16(15)24(19)20/h1-10,20,22,26H/t20-/m1/s1
InChIKeyGSDFGRKPOLEWNG-HXUWFJFHSA-N
XLogP4.94
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol (CID 135874270) is 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1O.
What is the InChIKey of 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol?
The InChIKey is GSDFGRKPOLEWNG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c21-11-9-13(18(26)17(10-11)25(27)28)20-22-14-6-2-1-5-12(14)19-23-15-7-3-4-8-16(15)24(19)20/h1-10,20,22,26H/t20-/m1/s1.
What are the key properties of 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol?
4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol has a molecular weight of 392.80 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(6R)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-6-yl]-6-nitrophenol is sourced from PubChem (CID 135874270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).