3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one

C14H16BrN3O3 — CID 65010690

IUPAC3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
SMILESCCCC(CBr)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H16BrN3O3/c1-2-3-10(7-15)8-17-9-16-13-5-4-11(18(20)21)6-12(13)14(17)19/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyWKYLKTAVKAIZDJ-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.12
Rot. Bonds6

About 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one

3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one (PubChem CID 65010690) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
PubChem CID65010690
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
SMILESCCCC(CBr)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H16BrN3O3/c1-2-3-10(7-15)8-17-9-16-13-5-4-11(18(20)21)6-12(13)14(17)19/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyWKYLKTAVKAIZDJ-UHFFFAOYSA-N
XLogP3.12
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one (CID 65010690) is 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one is CCCC(CBr)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one?
The InChIKey is WKYLKTAVKAIZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-2-3-10(7-15)8-17-9-16-13-5-4-11(18(20)21)6-12(13)14(17)19/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one?
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one has a molecular weight of 354.20 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 65010690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).