7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one

C11H10F2N4O4 — CID 136785570

IUPAC7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCC(F)(F)CO)c([N+](=O)[O-])cc12
InChIInChI=1S/C11H10F2N4O4/c12-11(13,4-18)3-14-8-2-7-6(1-9(8)17(20)21)10(19)16-5-15-7/h1-2,5,14,18H,3-4H2,(H,15,16,19)
InChIKeyNXKXDWMHYDNMGF-UHFFFAOYSA-N
MW300.22 g/mol
LogP0.87
Rot. Bonds5

About 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one

7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one (PubChem CID 136785570) has the molecular formula C11H10F2N4O4 and a molecular weight of 300.22 g/mol. Its IUPAC name is 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
PubChem CID136785570
Molecular FormulaC11H10F2N4O4
Molecular Weight300.22 g/mol
Exact Mass300.07
IUPAC Name7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCC(F)(F)CO)c([N+](=O)[O-])cc12
InChIInChI=1S/C11H10F2N4O4/c12-11(13,4-18)3-14-8-2-7-6(1-9(8)17(20)21)10(19)16-5-15-7/h1-2,5,14,18H,3-4H2,(H,15,16,19)
InChIKeyNXKXDWMHYDNMGF-UHFFFAOYSA-N
XLogP0.87
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 50.87
H-Bond Donors ≤ 53
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'}

Analyze 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
CID 137316824
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137267699
7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137261840
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030

Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one (CID 136785570) is 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCC(F)(F)CO)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is NXKXDWMHYDNMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O4/c12-11(13,4-18)3-14-8-2-7-6(1-9(8)17(20)21)10(19)16-5-15-7/h1-2,5,14,18H,3-4H2,(H,15,16,19).
What are the key properties of 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one?
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 300.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 136785570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).