7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one

C13H15N3O3 — CID 115691982

IUPAC7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESC=CC(C)Nc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C13H15N3O3/c1-3-8(2)14-11-7-10-9(4-5-13(17)15-10)6-12(11)16(18)19/h3,6-8,14H,1,4-5H2,2H3,(H,15,17)
InChIKeyWFBWCRRYKHSFBB-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.47
Rot. Bonds4

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

7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 115691982) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID115691982
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESC=CC(C)Nc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C13H15N3O3/c1-3-8(2)14-11-7-10-9(4-5-13(17)15-10)6-12(11)16(18)19/h3,6-8,14H,1,4-5H2,2H3,(H,15,17)
InChIKeyWFBWCRRYKHSFBB-UHFFFAOYSA-N
XLogP2.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-amino-6-(but-3-en-2-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 113480802
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
CID 120964539
7-(3-methylbutylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585332
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
7-[(1-methylcyclobutyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115765386
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
7-methyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66881586
6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
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

Frequently Asked Questions

What is the IUPAC name of 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one (CID 115691982) is 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is C=CC(C)Nc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WFBWCRRYKHSFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-8(2)14-11-7-10-9(4-5-13(17)15-10)6-12(11)16(18)19/h3,6-8,14H,1,4-5H2,2H3,(H,15,17).
What are the key properties of 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one?
7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 261.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 115691982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).