8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine

C16H12ClFN4O2 — CID 135343670

IUPAC8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
SMILESCc1ncc(-c2cc3cc(N)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN4O2/c1-7-11(5-20-8(2)16(7)22(23)24)10-3-9-4-13(19)21-6-12(9)14(17)15(10)18/h3-6H,1-2H3,(H2,19,21)
InChIKeyUTDWMIQSEBRCRY-UHFFFAOYSA-N
MW346.75 g/mol
LogP4.20
Rot. Bonds2

About 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine

8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine (PubChem CID 135343670) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine.

Molecular Properties

Compound Name8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
PubChem CID135343670
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine
SMILESCc1ncc(-c2cc3cc(N)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H12ClFN4O2/c1-7-11(5-20-8(2)16(7)22(23)24)10-3-9-4-13(19)21-6-12(9)14(17)15(10)18/h3-6H,1-2H3,(H2,19,21)
InChIKeyUTDWMIQSEBRCRY-UHFFFAOYSA-N
XLogP4.20
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
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

4-methyl-3-nitro-5-(2,3,4,5,6-pentafluorophenyl)pyridin-2-amine
CID 133086486
2-[[8-chloro-7-fluoro-6-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)isoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135343327
(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid
CID 140921399
(4,6-dimethyl-5-nitro-3-pyridinyl)methanol
CID 142530016
2-chloro-3-fluoro-4-methyl-5-nitropyridine
CID 151225607
5-chloro-4-fluoro-3-nitropyridin-2-amine
CID 135394983
4-(difluoromethyl)-6-methyl-5-nitropyridin-3-amine
CID 130106268
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
CID 139696643
azane;2,3,5-trimethyl-4-nitropyridine
CID 175754992
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
4-methoxy-2,5-dimethyl-3-nitropyridine
CID 131848990

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
The IUPAC name of 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine (CID 135343670) is 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine.
What is the SMILES notation for 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
The canonical SMILES for 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine is Cc1ncc(-c2cc3cc(N)ncc3c(Cl)c2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
The InChIKey is UTDWMIQSEBRCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-7-11(5-20-8(2)16(7)22(23)24)10-3-9-4-13(19)21-6-12(9)14(17)15(10)18/h3-6H,1-2H3,(H2,19,21).
What are the key properties of 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine?
8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine has a molecular weight of 346.75 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4,6-dimethyl-5-nitro-3-pyridinyl)-7-fluoroisoquinolin-3-amine is sourced from PubChem (CID 135343670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).