1,3-dinitropyrido[2,1-b]quinazolin-11-one

C12H6N4O5 — CID 2232771

IUPAC1,3-dinitropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2nc2ccccn12
InChIInChI=1S/C12H6N4O5/c17-12-11-8(13-10-3-1-2-4-14(10)12)5-7(15(18)19)6-9(11)16(20)21/h1-6H
InChIKeyJVJPGKWTTUJPCN-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.66
Rot. Bonds2

About 1,3-dinitropyrido[2,1-b]quinazolin-11-one

1,3-dinitropyrido[2,1-b]quinazolin-11-one (PubChem CID 2232771) has the molecular formula C12H6N4O5 and a molecular weight of 286.20 g/mol. Its IUPAC name is 1,3-dinitropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name1,3-dinitropyrido[2,1-b]quinazolin-11-one
PubChem CID2232771
Molecular FormulaC12H6N4O5
Molecular Weight286.20 g/mol
Exact Mass286.03
IUPAC Name1,3-dinitropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2nc2ccccn12
InChIInChI=1S/C12H6N4O5/c17-12-11-8(13-10-3-1-2-4-14(10)12)5-7(15(18)19)6-9(11)16(20)21/h1-6H
InChIKeyJVJPGKWTTUJPCN-UHFFFAOYSA-N
XLogP1.66
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-(3-nitro-phenyl)-3H-quinazolin-4-one
CID 63719
11H-Pyrido(2,1-b)quinazolin-11-one
CID 68478
2-nitro-6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-one
CID 4259167
3-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5343305
7-Nitroquinazolin-4(3H)-one
CID 86222800
2-Methyl-3-(4-nitro-benzyl)-3H-quinazolin-4-one
CID 860197
(2,4-Dinitrophenyl)-pyrrolidin-1-ylmethanone
CID 1733315
N-(4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2105453
N-acetyl-N-[2-[2-(4-nitrophenyl)vinyl]-4-oxo-3(4H)-quinazolinyl]acetamide
CID 5335850
3-ethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378952
2-(2-{3-nitrophenyl}vinyl)-3-methyl-4(3H)-quinazolinone
CID 5378684
N-benzyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2424716

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 1,3-dinitropyrido[2,1-b]quinazolin-11-one (CID 2232771) is 1,3-dinitropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 1,3-dinitropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 1,3-dinitropyrido[2,1-b]quinazolin-11-one is O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2nc2ccccn12.
What is the InChIKey of 1,3-dinitropyrido[2,1-b]quinazolin-11-one?
The InChIKey is JVJPGKWTTUJPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O5/c17-12-11-8(13-10-3-1-2-4-14(10)12)5-7(15(18)19)6-9(11)16(20)21/h1-6H.
What are the key properties of 1,3-dinitropyrido[2,1-b]quinazolin-11-one?
1,3-dinitropyrido[2,1-b]quinazolin-11-one has a molecular weight of 286.20 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 2232771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).