1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C12H14N2O3 — CID 4005404

IUPAC1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCCC(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-2-12(15)13-7-3-4-9-5-6-10(14(16)17)8-11(9)13/h5-6,8H,2-4,7H2,1H3
InChIKeyKMSBSEKZLHPVEU-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.28
Rot. Bonds2

About 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one

1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 4005404) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID4005404
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCCC(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O3/c1-2-12(15)13-7-3-4-9-5-6-10(14(16)17)8-11(9)13/h5-6,8H,2-4,7H2,1H3
InChIKeyKMSBSEKZLHPVEU-UHFFFAOYSA-N
XLogP2.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
1-(7-amino-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 28707153
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 84587168
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110354585
N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)cyclopropanecarboxamide
CID 40829046

Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 4005404) is 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CCC(=O)N1CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is KMSBSEKZLHPVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-12(15)13-7-3-4-9-5-6-10(14(16)17)8-11(9)13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 234.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 4005404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).