1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine

C13H14N4O2 — CID 103964750

IUPAC1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2c([N+](=O)[O-])cnc3ccccc23)C1
InChIInChI=1S/C13H14N4O2/c14-8-5-9(6-8)16-13-10-3-1-2-4-11(10)15-7-12(13)17(18)19/h1-4,7-9H,5-6,14H2,(H,15,16)
InChIKeyYRXYANNYHKLMJP-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.04
Rot. Bonds3

About 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine

1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine (PubChem CID 103964750) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine
PubChem CID103964750
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2c([N+](=O)[O-])cnc3ccccc23)C1
InChIInChI=1S/C13H14N4O2/c14-8-5-9(6-8)16-13-10-3-1-2-4-11(10)15-7-12(13)17(18)19/h1-4,7-9H,5-6,14H2,(H,15,16)
InChIKeyYRXYANNYHKLMJP-UHFFFAOYSA-N
XLogP2.04
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(1-methylpyrrolidin-3-yl)-3-nitroquinolin-4-amine
CID 103964018
N-cyclohex-3-en-1-yl-3-nitroquinolin-4-amine
CID 103964104
tert-butyl N-[(1R,3S)-3-[(3-nitroquinolin-4-yl)amino]cyclopentyl]carbamate
CID 154079962
N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
CID 162716248
N-(3-nitroquinolin-4-yl)methanesulfinamide
CID 164871225
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine
CID 106214705
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
2-methyl-1-(3-nitroquinolin-4-yl)piperidin-4-amine
CID 103964815

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine (CID 103964750) is 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine is NC1CC(Nc2c([N+](=O)[O-])cnc3ccccc23)C1.
What is the InChIKey of 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine?
The InChIKey is YRXYANNYHKLMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-8-5-9(6-8)16-13-10-3-1-2-4-11(10)15-7-12(13)17(18)19/h1-4,7-9H,5-6,14H2,(H,15,16).
What are the key properties of 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine?
1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine has a molecular weight of 258.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine is sourced from PubChem (CID 103964750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).