7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one

C14H19N3O3 — CID 115585332

IUPAC7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)CCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H19N3O3/c1-9(2)5-6-15-12-8-11-10(3-4-14(18)16-11)7-13(12)17(19)20/h7-9,15H,3-6H2,1-2H3,(H,16,18)
InChIKeyMZRQCPDCJZSYNO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.94
Rot. Bonds5

About 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one

7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 115585332) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID115585332
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)CCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H19N3O3/c1-9(2)5-6-15-12-8-11-10(3-4-14(18)16-11)7-13(12)17(19)20/h7-9,15H,3-6H2,1-2H3,(H,16,18)
InChIKeyMZRQCPDCJZSYNO-UHFFFAOYSA-N
XLogP2.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115637374
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
CID 120964539
7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115691982
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (CID 115585332) is 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is CC(C)CCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MZRQCPDCJZSYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(2)5-6-15-12-8-11-10(3-4-14(18)16-11)7-13(12)17(19)20/h7-9,15H,3-6H2,1-2H3,(H,16,18).
What are the key properties of 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 277.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 115585332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).