3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

C22H20N4O3 — CID 4196272

IUPAC3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O3/c1-22(2)11-16-19(18(27)12-22)20(13-7-9-14(10-8-13)26(28)29)25-17-6-4-3-5-15(17)23-21(25)24-16/h3-10,20H,11-12H2,1-2H3,(H,23,24)
InChIKeyXHCDNKIAVGWKPL-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.60
Rot. Bonds2

About 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 4196272) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
PubChem CID4196272
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O3/c1-22(2)11-16-19(18(27)12-22)20(13-7-9-14(10-8-13)26(28)29)25-17-6-4-3-5-15(17)23-21(25)24-16/h3-10,20H,11-12H2,1-2H3,(H,23,24)
InChIKeyXHCDNKIAVGWKPL-UHFFFAOYSA-N
XLogP4.60
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (CID 4196272) is 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is XHCDNKIAVGWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-22(2)11-16-19(18(27)12-22)20(13-7-9-14(10-8-13)26(28)29)25-17-6-4-3-5-15(17)23-21(25)24-16/h3-10,20H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 388.43 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-12-(4-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 4196272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).