1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone

C14H14N2O3 — CID 3008479

IUPAC1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C(C)C
InChIInChI=1S/C14H14N2O3/c1-8(2)13-10-5-4-6-15-14(10)12(16(18)19)7-11(13)9(3)17/h4-8H,1-3H3
InChIKeyNCLALNIRIIYRMG-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.47
Rot. Bonds3

About 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone

1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone (PubChem CID 3008479) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone
PubChem CID3008479
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C(C)C
InChIInChI=1S/C14H14N2O3/c1-8(2)13-10-5-4-6-15-14(10)12(16(18)19)7-11(13)9(3)17/h4-8H,1-3H3
InChIKeyNCLALNIRIIYRMG-UHFFFAOYSA-N
XLogP3.47
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone?
The IUPAC name of 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone (CID 3008479) is 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone?
The canonical SMILES for 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C(C)C.
What is the InChIKey of 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone?
The InChIKey is NCLALNIRIIYRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8(2)13-10-5-4-6-15-14(10)12(16(18)19)7-11(13)9(3)17/h4-8H,1-3H3.
What are the key properties of 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone?
1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone has a molecular weight of 258.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone is sourced from PubChem (CID 3008479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).