3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one

C12H14N4O4 — CID 43447809

IUPAC3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
SMILESCNCC(O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H14N4O4/c1-13-5-9(17)6-15-7-14-11-3-2-8(16(19)20)4-10(11)12(15)18/h2-4,7,9,13,17H,5-6H2,1H3
InChIKeyDGGNZRKWDWDBCI-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.12
Rot. Bonds5

About 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one

3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one (PubChem CID 43447809) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
PubChem CID43447809
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
SMILESCNCC(O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H14N4O4/c1-13-5-9(17)6-15-7-14-11-3-2-8(16(19)20)4-10(11)12(15)18/h2-4,7,9,13,17H,5-6H2,1H3
InChIKeyDGGNZRKWDWDBCI-UHFFFAOYSA-N
XLogP-0.12
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
CID 65010690
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 41176512
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one (CID 43447809) is 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one is CNCC(O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one?
The InChIKey is DGGNZRKWDWDBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-13-5-9(17)6-15-7-14-11-3-2-8(16(19)20)4-10(11)12(15)18/h2-4,7,9,13,17H,5-6H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one?
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one has a molecular weight of 278.27 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 43447809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).