7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid

C10H4BrCl2NO2 — CID 114517761

IUPAC7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(Br)cc2c(Cl)n1
InChIInChI=1S/C10H4BrCl2NO2/c11-4-1-6-5(7(12)2-4)3-8(10(15)16)14-9(6)13/h1-3H,(H,15,16)
InChIKeyFBSMNSVCBMZGQO-UHFFFAOYSA-N
MW320.96 g/mol
LogP4.00
Rot. Bonds1

About 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid

7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid (PubChem CID 114517761) has the molecular formula C10H4BrCl2NO2 and a molecular weight of 320.96 g/mol. Its IUPAC name is 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid
PubChem CID114517761
Molecular FormulaC10H4BrCl2NO2
Molecular Weight320.96 g/mol
Exact Mass318.88
IUPAC Name7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(Br)cc2c(Cl)n1
InChIInChI=1S/C10H4BrCl2NO2/c11-4-1-6-5(7(12)2-4)3-8(10(15)16)14-9(6)13/h1-3H,(H,15,16)
InChIKeyFBSMNSVCBMZGQO-UHFFFAOYSA-N
XLogP4.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-chloro-2-trimethylsilyloxybenzoic acid
CID 167718232
1,8-dichloro-5-methylisoquinoline-3-carboxylic acid
CID 114517741
6-bromo-8-chloro-2-methylquinoline-4-carboxylic acid
CID 82184087
4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid
CID 157467811
6-bromo-4-chloro-1-benzothiophene-2-carboxylic acid
CID 71417897
4,7-dichloroquinoline-2-carboxylic acid
CID 21426380
6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylic acid
CID 43532027
5,8-dibromo-4-chloroquinoline-2-carboxylic acid
CID 63376797
1-bromo-8-chloroisoquinoline-3-carboxylic acid
CID 165441673
4-chloro-6,7,8-trifluoroquinoline-2-carboxylic acid
CID 55184890
(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
CID 87706469
4,6-dichloro-7-methoxyquinoline-2-carboxylic acid
CID 107623316

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid?
The IUPAC name of 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid (CID 114517761) is 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid?
The canonical SMILES for 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid is O=C(O)c1cc2c(Cl)cc(Br)cc2c(Cl)n1.
What is the InChIKey of 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid?
The InChIKey is FBSMNSVCBMZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrCl2NO2/c11-4-1-6-5(7(12)2-4)3-8(10(15)16)14-9(6)13/h1-3H,(H,15,16).
What are the key properties of 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid?
7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid has a molecular weight of 320.96 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).