6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one

C12H13F2N3O4 — CID 106172099

IUPAC6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NCC(F)(F)CO)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C12H13F2N3O4/c13-12(14,6-18)5-15-9-3-7-1-2-11(19)16-8(7)4-10(9)17(20)21/h3-4,15,18H,1-2,5-6H2,(H,16,19)
InChIKeyGZTAGJVOFYYHDD-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.52
Rot. Bonds5

About 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one

6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 106172099) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID106172099
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NCC(F)(F)CO)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C12H13F2N3O4/c13-12(14,6-18)5-15-9-3-7-1-2-11(19)16-8(7)4-10(9)17(20)21/h3-4,15,18H,1-2,5-6H2,(H,16,19)
InChIKeyGZTAGJVOFYYHDD-UHFFFAOYSA-N
XLogP1.52
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
7-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133496548

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one (CID 106172099) is 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(NCC(F)(F)CO)c([N+](=O)[O-])cc2N1.
What is the InChIKey of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GZTAGJVOFYYHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c13-12(14,6-18)5-15-9-3-7-1-2-11(19)16-8(7)4-10(9)17(20)21/h3-4,15,18H,1-2,5-6H2,(H,16,19).
What are the key properties of 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 301.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 106172099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).