4-(5-nitroquinolin-8-yl)but-3-en-1-amine

C13H13N3O2 — CID 170487848

IUPAC4-(5-nitroquinolin-8-yl)but-3-en-1-amine
SMILESNCCC=Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H13N3O2/c14-8-2-1-4-10-6-7-12(16(17)18)11-5-3-9-15-13(10)11/h1,3-7,9H,2,8,14H2
InChIKeyCHWRZPVGSBAQCS-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.51
Rot. Bonds4

About 4-(5-nitroquinolin-8-yl)but-3-en-1-amine

4-(5-nitroquinolin-8-yl)but-3-en-1-amine (PubChem CID 170487848) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-(5-nitroquinolin-8-yl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(5-nitroquinolin-8-yl)but-3-en-1-amine
PubChem CID170487848
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-(5-nitroquinolin-8-yl)but-3-en-1-amine
SMILESNCCC=Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H13N3O2/c14-8-2-1-4-10-6-7-12(16(17)18)11-5-3-9-15-13(10)11/h1,3-7,9H,2,8,14H2
InChIKeyCHWRZPVGSBAQCS-UHFFFAOYSA-N
XLogP2.51
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

methyl 4-(5-nitroquinolin-8-yl)but-3-enoate
CID 170501830
N,N-diethyl-5-nitroquinolin-8-amine
CID 2843950
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
CID 120706703
8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
CID 63202485
5-nitroquinoline-8-carboxylic acid
CID 15405331
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120706702
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
N'-hydroxy-2-(5-nitroquinolin-8-yl)oxyethanimidamide
CID 71320044

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitroquinolin-8-yl)but-3-en-1-amine?
The IUPAC name of 4-(5-nitroquinolin-8-yl)but-3-en-1-amine (CID 170487848) is 4-(5-nitroquinolin-8-yl)but-3-en-1-amine.
What is the SMILES notation for 4-(5-nitroquinolin-8-yl)but-3-en-1-amine?
The canonical SMILES for 4-(5-nitroquinolin-8-yl)but-3-en-1-amine is NCCC=Cc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 4-(5-nitroquinolin-8-yl)but-3-en-1-amine?
The InChIKey is CHWRZPVGSBAQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-8-2-1-4-10-6-7-12(16(17)18)11-5-3-9-15-13(10)11/h1,3-7,9H,2,8,14H2.
What are the key properties of 4-(5-nitroquinolin-8-yl)but-3-en-1-amine?
4-(5-nitroquinolin-8-yl)but-3-en-1-amine has a molecular weight of 243.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitroquinolin-8-yl)but-3-en-1-amine is sourced from PubChem (CID 170487848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).