1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline

C13H13ClN2O2 — CID 163806690

IUPAC1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline
SMILESCc1nc(Cl)c2ccc(C(C)C)cc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2/c1-7(2)9-4-5-10-11(6-9)12(16(17)18)8(3)15-13(10)14/h4-7H,1-3H3
InChIKeyNJQBKMTVTRNRNI-UHFFFAOYSA-N
MW264.71 g/mol
LogP4.23
Rot. Bonds2

About 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline

1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline (PubChem CID 163806690) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline
PubChem CID163806690
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline
SMILESCc1nc(Cl)c2ccc(C(C)C)cc2c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2/c1-7(2)9-4-5-10-11(6-9)12(16(17)18)8(3)15-13(10)14/h4-7H,1-3H3
InChIKeyNJQBKMTVTRNRNI-UHFFFAOYSA-N
XLogP4.23
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

4-chloro-6-(2-methyl-5-propan-2-ylphenoxy)-5-nitropyrimidine
CID 62102170
1,3-dichloro-4-nitroisoquinoline
CID 163932905
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
CID 158735382
CID 158735382
4-chloro-2-methyl-3-nitroquinoline
CID 12673397
4-chloro-2-(difluoromethyl)-6-propan-2-ylquinazoline
CID 114590631
4-chloro-2-phenyl-6-propan-2-ylquinazoline
CID 114590616
2-chloro-6-ethylsulfanyl-4-methyl-3-nitropyridine
CID 168966942
ethane;3-methyl-6-propan-2-ylphenanthrene
CID 145088146
2-chloro-6-methoxy-4-methyl-3-nitropyridine
CID 146235051
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
2,6,8,12-tetra(propan-2-yl)chrysene
CID 164832540

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline?
The IUPAC name of 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline (CID 163806690) is 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline.
What is the SMILES notation for 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline?
The canonical SMILES for 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline is Cc1nc(Cl)c2ccc(C(C)C)cc2c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline?
The InChIKey is NJQBKMTVTRNRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7(2)9-4-5-10-11(6-9)12(16(17)18)8(3)15-13(10)14/h4-7H,1-3H3.
What are the key properties of 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline?
1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline has a molecular weight of 264.71 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-4-nitro-6-propan-2-ylisoquinoline is sourced from PubChem (CID 163806690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).