1-(5-nitroquinolin-8-yl)propan-2-one

C12H10N2O3 — CID 63199171

IUPAC1-(5-nitroquinolin-8-yl)propan-2-one
SMILESCC(=O)Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H10N2O3/c1-8(15)7-9-4-5-11(14(16)17)10-3-2-6-13-12(9)10/h2-6H,7H2,1H3
InChIKeyJSFUJOCQIAKHQE-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.27
Rot. Bonds3

About 1-(5-nitroquinolin-8-yl)propan-2-one

1-(5-nitroquinolin-8-yl)propan-2-one (PubChem CID 63199171) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-(5-nitroquinolin-8-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-nitroquinolin-8-yl)propan-2-one
PubChem CID63199171
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name1-(5-nitroquinolin-8-yl)propan-2-one
SMILESCC(=O)Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H10N2O3/c1-8(15)7-9-4-5-11(14(16)17)10-3-2-6-13-12(9)10/h2-6H,7H2,1H3
InChIKeyJSFUJOCQIAKHQE-UHFFFAOYSA-N
XLogP2.27
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.27
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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Related Compounds

1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
CID 63202485
5-nitroquinoline-8-carboxylic acid
CID 15405331
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
CID 63198005
4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid
CID 67874778
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
N-ethyl-1-(5-nitroquinolin-8-yl)pentan-2-amine
CID 63198504

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitroquinolin-8-yl)propan-2-one?
The IUPAC name of 1-(5-nitroquinolin-8-yl)propan-2-one (CID 63199171) is 1-(5-nitroquinolin-8-yl)propan-2-one.
What is the SMILES notation for 1-(5-nitroquinolin-8-yl)propan-2-one?
The canonical SMILES for 1-(5-nitroquinolin-8-yl)propan-2-one is CC(=O)Cc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 1-(5-nitroquinolin-8-yl)propan-2-one?
The InChIKey is JSFUJOCQIAKHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-8(15)7-9-4-5-11(14(16)17)10-3-2-6-13-12(9)10/h2-6H,7H2,1H3.
What are the key properties of 1-(5-nitroquinolin-8-yl)propan-2-one?
1-(5-nitroquinolin-8-yl)propan-2-one has a molecular weight of 230.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitroquinolin-8-yl)propan-2-one is sourced from PubChem (CID 63199171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).