3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one

C17H20N4O4 — CID 51215364

IUPAC3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESO=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1CCCCCCC1
InChIInChI=1S/C17H20N4O4/c22-16(19-8-4-2-1-3-5-9-19)11-20-12-18-15-7-6-13(21(24)25)10-14(15)17(20)23/h6-7,10,12H,1-5,8-9,11H2
InChIKeyGIVXJCISDUDKOK-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.10
Rot. Bonds3

About 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one

3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one (PubChem CID 51215364) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
PubChem CID51215364
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESO=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1CCCCCCC1
InChIInChI=1S/C17H20N4O4/c22-16(19-8-4-2-1-3-5-9-19)11-20-12-18-15-7-6-13(21(24)25)10-14(15)17(20)23/h6-7,10,12H,1-5,8-9,11H2
InChIKeyGIVXJCISDUDKOK-UHFFFAOYSA-N
XLogP2.10
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
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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Related Compounds

3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7227422
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
6-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55753644
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
6-fluoro-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 30840113
3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one
CID 47556352
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazoline-7-carboxylic acid
CID 59842863
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one (CID 51215364) is 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one is O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1CCCCCCC1.
What is the InChIKey of 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The InChIKey is GIVXJCISDUDKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-16(19-8-4-2-1-3-5-9-19)11-20-12-18-15-7-6-13(21(24)25)10-14(15)17(20)23/h6-7,10,12H,1-5,8-9,11H2.
What are the key properties of 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one?
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one has a molecular weight of 344.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 51215364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).