3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine

C14H15N3O2 — CID 102714307

IUPAC3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
SMILESCc1cc2c(NC3CC3C)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H15N3O2/c1-8-5-13(8)16-12-3-4-14(17(18)19)11-7-15-9(2)6-10(11)12/h3-4,6-8,13,16H,5H2,1-2H3
InChIKeyBKTOUZMEECFAPU-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.27
Rot. Bonds3

About 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine

3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine (PubChem CID 102714307) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
PubChem CID102714307
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
SMILESCc1cc2c(NC3CC3C)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C14H15N3O2/c1-8-5-13(8)16-12-3-4-14(17(18)19)11-7-15-9(2)6-10(11)12/h3-4,6-8,13,16H,5H2,1-2H3
InChIKeyBKTOUZMEECFAPU-UHFFFAOYSA-N
XLogP3.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.27
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

3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
CID 102714315
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine
CID 102714468
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine (CID 102714307) is 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine is Cc1cc2c(NC3CC3C)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine?
The InChIKey is BKTOUZMEECFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-8-5-13(8)16-12-3-4-14(17(18)19)11-7-15-9(2)6-10(11)12/h3-4,6-8,13,16H,5H2,1-2H3.
What are the key properties of 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine?
3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine has a molecular weight of 257.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 102714307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).