N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine

C16H17N3O2 — CID 106177604

IUPACN-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCCC1=CCCC1
InChIInChI=1S/C16H17N3O2/c20-19(21)15-11-18-14-8-4-3-7-13(14)16(15)17-10-9-12-5-1-2-6-12/h3-5,7-8,11H,1-2,6,9-10H2,(H,17,18)
InChIKeyPGFXIBJSEXGBNB-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.06
Rot. Bonds5

About N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine

N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine (PubChem CID 106177604) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine
PubChem CID106177604
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCCC1=CCCC1
InChIInChI=1S/C16H17N3O2/c20-19(21)15-11-18-14-8-4-3-7-13(14)16(15)17-10-9-12-5-1-2-6-12/h3-5,7-8,11H,1-2,6,9-10H2,(H,17,18)
InChIKeyPGFXIBJSEXGBNB-UHFFFAOYSA-N
XLogP4.06
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 103964055
N-[2-(furan-2-yl)ethyl]-3-nitroquinolin-4-amine
CID 103963999
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
2-(cyclopenten-1-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 113334945
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
2-[2-(cyclohexen-1-yl)ethylamino]-3-nitrobenzoic acid
CID 107853612
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine?
The IUPAC name of N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine (CID 106177604) is N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine is O=[N+]([O-])c1cnc2ccccc2c1NCCC1=CCCC1.
What is the InChIKey of N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine?
The InChIKey is PGFXIBJSEXGBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-19(21)15-11-18-14-8-4-3-7-13(14)16(15)17-10-9-12-5-1-2-6-12/h3-5,7-8,11H,1-2,6,9-10H2,(H,17,18).
What are the key properties of N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine?
N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine has a molecular weight of 283.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopenten-1-yl)ethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 106177604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).