2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

C12H11N3O3 — CID 4259167

IUPAC2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CCCC2
InChIInChI=1S/C12H11N3O3/c16-12-9-7-8(15(17)18)4-5-10(9)13-11-3-1-2-6-14(11)12/h4-5,7H,1-3,6H2
InChIKeyPTSFVRFRBZBCGS-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.64
Rot. Bonds1

About 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (PubChem CID 4259167) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
PubChem CID4259167
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1CCCC2
InChIInChI=1S/C12H11N3O3/c16-12-9-7-8(15(17)18)4-5-10(9)13-11-3-1-2-6-14(11)12/h4-5,7H,1-3,6H2
InChIKeyPTSFVRFRBZBCGS-UHFFFAOYSA-N
XLogP1.64
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (CID 4259167) is 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is O=c1c2cc([N+](=O)[O-])ccc2nc2n1CCCC2.
What is the InChIKey of 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The InChIKey is PTSFVRFRBZBCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-12-9-7-8(15(17)18)4-5-10(9)13-11-3-1-2-6-14(11)12/h4-5,7H,1-3,6H2.
What are the key properties of 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one has a molecular weight of 245.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 4259167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).