6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid

C12H12BrN3O2 — CID 138490804

IUPAC6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid
SMILESCC(C)Nc1c(C(=O)O)nnc2ccc(Br)cc12
InChIInChI=1S/C12H12BrN3O2/c1-6(2)14-10-8-5-7(13)3-4-9(8)15-16-11(10)12(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyJHHSRPRDLVMRII-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.91
Rot. Bonds3

About 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid

6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid (PubChem CID 138490804) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid
PubChem CID138490804
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid
SMILESCC(C)Nc1c(C(=O)O)nnc2ccc(Br)cc12
InChIInChI=1S/C12H12BrN3O2/c1-6(2)14-10-8-5-7(13)3-4-9(8)15-16-11(10)12(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyJHHSRPRDLVMRII-UHFFFAOYSA-N
XLogP2.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid (CID 138490804) is 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid is CC(C)Nc1c(C(=O)O)nnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid?
The InChIKey is JHHSRPRDLVMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-6(2)14-10-8-5-7(13)3-4-9(8)15-16-11(10)12(17)18/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid?
6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 138490804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).