1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone

C14H12N2O3 — CID 63355452

IUPAC1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])c2cccnc12)C1CC1
InChIInChI=1S/C14H12N2O3/c17-13(9-3-4-9)8-10-5-6-12(16(18)19)11-2-1-7-15-14(10)11/h1-2,5-7,9H,3-4,8H2
InChIKeyAACJTOMLHQCFBE-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.66
Rot. Bonds4

About 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone

1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone (PubChem CID 63355452) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
PubChem CID63355452
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])c2cccnc12)C1CC1
InChIInChI=1S/C14H12N2O3/c17-13(9-3-4-9)8-10-5-6-12(16(18)19)11-2-1-7-15-14(10)11/h1-2,5-7,9H,3-4,8H2
InChIKeyAACJTOMLHQCFBE-UHFFFAOYSA-N
XLogP2.66
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.66
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-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350
8-(2-chloro-2-cyclopropylethyl)-5-nitroquinoline
CID 63352924
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
5-nitroquinoline-8-carboxylic acid
CID 15405331
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid
CID 67874778
8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
CID 63202485
N-cyclooctyl-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23987661
N-(cyclopropylmethyl)-2-[(5-nitroquinolin-8-yl)amino]acetamide
CID 133441769
5-(2-chloro-2-cyclopropylethyl)-8-nitroquinoline
CID 55189970

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone (CID 63355452) is 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone is O=C(Cc1ccc([N+](=O)[O-])c2cccnc12)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone?
The InChIKey is AACJTOMLHQCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-13(9-3-4-9)8-10-5-6-12(16(18)19)11-2-1-7-15-14(10)11/h1-2,5-7,9H,3-4,8H2.
What are the key properties of 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone?
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone has a molecular weight of 256.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone is sourced from PubChem (CID 63355452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).