2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine

C15H18N4O2 — CID 61038249

IUPAC2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
SMILESNC1CCCCC1Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N4O2/c16-12-3-1-2-4-14(12)18-13-5-6-15(19(20)21)11-9-17-8-7-10(11)13/h5-9,12,14,18H,1-4,16H2
InChIKeyVMUGVMKDACVUGR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.82
Rot. Bonds3

About 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine

2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine (PubChem CID 61038249) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
PubChem CID61038249
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine
SMILESNC1CCCCC1Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N4O2/c16-12-3-1-2-4-14(12)18-13-5-6-15(19(20)21)11-9-17-8-7-10(11)13/h5-9,12,14,18H,1-4,16H2
InChIKeyVMUGVMKDACVUGR-UHFFFAOYSA-N
XLogP2.82
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.82
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

trans-(1S,2S)-2-[(8-nitroisoquinolin-5-yl)amino]cyclohexan-1-ol
CID 133495382
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-8-nitroisoquinolin-5-amine
CID 133364718
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
N-(1,1-dioxothiolan-3-yl)-8-nitroisoquinolin-5-amine
CID 43386259
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(1-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390
2-(5-nitroisoquinolin-8-yl)oxycyclopentan-1-amine
CID 103142904
N-(3-methylcyclopentyl)-5-nitroisoquinolin-8-amine
CID 103141963
2-N-(3-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 54904971
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
5-[(5-nitroisoquinolin-8-yl)amino]piperidin-2-one
CID 103141706

Frequently Asked Questions

What is the IUPAC name of 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine?
The IUPAC name of 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine (CID 61038249) is 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine is NC1CCCCC1Nc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine?
The InChIKey is VMUGVMKDACVUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-12-3-1-2-4-14(12)18-13-5-6-15(19(20)21)11-9-17-8-7-10(11)13/h5-9,12,14,18H,1-4,16H2.
What are the key properties of 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine?
2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine has a molecular weight of 286.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(8-nitroisoquinolin-5-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 61038249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).