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

C13H17N3O4 — CID 115618366

IUPAC7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(O)CNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C13H17N3O4/c1-13(2,18)7-14-10-6-9-8(3-4-12(17)15-9)5-11(10)16(19)20/h5-6,14,18H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyMTXJMJXNCQKLMO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.66
Rot. Bonds4

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

7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 115618366) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID115618366
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(O)CNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C13H17N3O4/c1-13(2,18)7-14-10-6-9-8(3-4-12(17)15-9)5-11(10)16(19)20/h5-6,14,18H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyMTXJMJXNCQKLMO-UHFFFAOYSA-N
XLogP1.66
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.66
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-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 106172099
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
6-[(2-amino-2-methylpropyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 115303793
7-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133496548
7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115637374
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824
7-[(1-methylcyclobutyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115765386

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one (CID 115618366) is 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one is CC(C)(O)CNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MTXJMJXNCQKLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,18)7-14-10-6-9-8(3-4-12(17)15-9)5-11(10)16(19)20/h5-6,14,18H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 279.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 115618366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).