ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

C13H18N2O3 — CID 143533155

IUPACethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC.CC(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H12N2O3.C2H6/c1-8(14)12-6-2-3-9-4-5-10(13(15)16)7-11(9)12;1-2/h4-5,7H,2-3,6H2,1H3;1-2H3
InChIKeyQKCRHKPSSCRFFO-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.92
Rot. Bonds1

About ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 143533155) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID143533155
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC.CC(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H12N2O3.C2H6/c1-8(14)12-6-2-3-9-4-5-10(13(15)16)7-11(9)12;1-2/h4-5,7H,2-3,6H2,1H3;1-2H3
InChIKeyQKCRHKPSSCRFFO-UHFFFAOYSA-N
XLogP2.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 143533155) is ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC.CC(=O)N1CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is QKCRHKPSSCRFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.C2H6/c1-8(14)12-6-2-3-9-4-5-10(13(15)16)7-11(9)12;1-2/h4-5,7H,2-3,6H2,1H3;1-2H3.
What are the key properties of ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 250.30 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 143533155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).