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

C15H21N3O3 — CID 115585335

IUPAC7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCCCCCCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C15H21N3O3/c1-2-3-4-5-8-16-13-10-12-11(6-7-15(19)17-12)9-14(13)18(20)21/h9-10,16H,2-8H2,1H3,(H,17,19)
InChIKeyZNKYDFNKLCWEFC-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.47
Rot. Bonds7

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

7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 115585335) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID115585335
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCCCCCCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C15H21N3O3/c1-2-3-4-5-8-16-13-10-12-11(6-7-15(19)17-12)9-14(13)18(20)21/h9-10,16H,2-8H2,1H3,(H,17,19)
InChIKeyZNKYDFNKLCWEFC-UHFFFAOYSA-N
XLogP3.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(4-methylsulfanylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115637374
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
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
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-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
7-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133496548
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449824

Frequently Asked Questions

What is the IUPAC name of 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (CID 115585335) is 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is CCCCCCNc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ZNKYDFNKLCWEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-3-4-5-8-16-13-10-12-11(6-7-15(19)17-12)9-14(13)18(20)21/h9-10,16H,2-8H2,1H3,(H,17,19).
What are the key properties of 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 291.35 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 115585335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).