1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline

C20H16Cl2N4O2 — CID 160865306

IUPAC1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline
SMILESCc1ccc2c(Cl)nccc2c1N.Cc1ccc2c(Cl)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O2.C10H9ClN2/c1-6-2-3-8-7(9(6)13(14)15)4-5-12-10(8)11;1-6-2-3-8-7(9(6)12)4-5-13-10(8)11/h2-5H,1H3;2-5H,12H2,1H3
InChIKeySLANBSRVVFSIDC-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.88
Rot. Bonds1

About 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline

1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline (PubChem CID 160865306) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline.

Molecular Properties

Compound Name1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline
PubChem CID160865306
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline
SMILESCc1ccc2c(Cl)nccc2c1N.Cc1ccc2c(Cl)nccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7ClN2O2.C10H9ClN2/c1-6-2-3-8-7(9(6)13(14)15)4-5-12-10(8)11;1-6-2-3-8-7(9(6)12)4-5-13-10(8)11/h2-5H,1H3;2-5H,12H2,1H3
InChIKeySLANBSRVVFSIDC-UHFFFAOYSA-N
XLogP5.88
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-[(3-chloro-2-fluorophenyl)methyl]-6-methyl-5-nitroisoquinoline
CID 163272106
1-chloro-5-iodo-6-methylisoquinoline
CID 58466468
6-methyl-5-nitroisochromen-1-one
CID 59515784
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
6-methyl-5-nitro-N-(2,3,5,6-tetrafluorophenyl)isoquinolin-1-amine
CID 163272242
6-bromo-1-methyl-5-nitroisoquinoline
CID 154728520
6-methyl-5-nitro-2-oxidoisoquinolin-1-one
CID 86614218
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
3-bromo-6-methyl-2-nitroaniline
CID 84726344
6-methyl-3-methylsulfonyl-2-nitroaniline
CID 117059426
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline?
The IUPAC name of 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline (CID 160865306) is 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline.
What is the SMILES notation for 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline?
The canonical SMILES for 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline is Cc1ccc2c(Cl)nccc2c1N.Cc1ccc2c(Cl)nccc2c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline?
The InChIKey is SLANBSRVVFSIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2.C10H9ClN2/c1-6-2-3-8-7(9(6)13(14)15)4-5-12-10(8)11;1-6-2-3-8-7(9(6)12)4-5-13-10(8)11/h2-5H,1H3;2-5H,12H2,1H3.
What are the key properties of 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline?
1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline has a molecular weight of 415.28 g/mol, XLogP of 5.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methylisoquinolin-5-amine;1-chloro-6-methyl-5-nitroisoquinoline is sourced from PubChem (CID 160865306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).