4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid

C14H17N3O2 — CID 64622283

IUPAC4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
SMILESCC(C)(C)CNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C14H17N3O2/c1-14(2,3)8-15-11-9-6-4-5-7-10(9)16-17-12(11)13(18)19/h4-7H,8H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyDZYOCVVIKZMWJD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.79
Rot. Bonds3

About 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid

4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid (PubChem CID 64622283) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
PubChem CID64622283
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
SMILESCC(C)(C)CNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C14H17N3O2/c1-14(2,3)8-15-11-9-6-4-5-7-10(9)16-17-12(11)13(18)19/h4-7H,8H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyDZYOCVVIKZMWJD-UHFFFAOYSA-N
XLogP2.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid (CID 64622283) is 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid is CC(C)(C)CNc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid?
The InChIKey is DZYOCVVIKZMWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)8-15-11-9-6-4-5-7-10(9)16-17-12(11)13(18)19/h4-7H,8H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid?
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).