[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol

C13H13N3O3 — CID 103141941

IUPAC[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc(NC2(CO)CC2)c2cnccc12
InChIInChI=1S/C13H13N3O3/c17-8-13(4-5-13)15-11-1-2-12(16(18)19)9-3-6-14-7-10(9)11/h1-3,6-7,15,17H,4-5,8H2
InChIKeyKPXOCJBMZGXDCH-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.08
Rot. Bonds4

About [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol

[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol (PubChem CID 103141941) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol
PubChem CID103141941
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc(NC2(CO)CC2)c2cnccc12
InChIInChI=1S/C13H13N3O3/c17-8-13(4-5-13)15-11-1-2-12(16(18)19)9-3-6-14-7-10(9)11/h1-3,6-7,15,17H,4-5,8H2
InChIKeyKPXOCJBMZGXDCH-UHFFFAOYSA-N
XLogP2.08
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.08
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-methylcyclobutyl)-8-nitroisoquinolin-5-amine
CID 115765390
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
[1-[(8-aminoisoquinolin-5-yl)amino]cyclopentyl]methanol
CID 62523969
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
CID 168544035
2-[(5-nitroisoquinolin-8-yl)amino]pent-4-enoic acid
CID 103140526
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394

Frequently Asked Questions

What is the IUPAC name of [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol?
The IUPAC name of [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol (CID 103141941) is [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol.
What is the SMILES notation for [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol?
The canonical SMILES for [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol is O=[N+]([O-])c1ccc(NC2(CO)CC2)c2cnccc12.
What is the InChIKey of [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol?
The InChIKey is KPXOCJBMZGXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-8-13(4-5-13)15-11-1-2-12(16(18)19)9-3-6-14-7-10(9)11/h1-3,6-7,15,17H,4-5,8H2.
What are the key properties of [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol?
[1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol has a molecular weight of 259.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-nitroisoquinolin-8-yl)amino]cyclopropyl]methanol is sourced from PubChem (CID 103141941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).