3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid

C9H9ClN2O2 — CID 91811783

IUPAC3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(Cl)cc2C1
InChIInChI=1S/C9H9ClN2O2/c10-8-4-6-3-5(9(13)14)1-2-7(6)11-12-8/h4-5H,1-3H2,(H,13,14)
InChIKeyOXAORJYAGTVYSW-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.32
Rot. Bonds1

About 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid

3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid (PubChem CID 91811783) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid
PubChem CID91811783
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(Cl)cc2C1
InChIInChI=1S/C9H9ClN2O2/c10-8-4-6-3-5(9(13)14)1-2-7(6)11-12-8/h4-5H,1-3H2,(H,13,14)
InChIKeyOXAORJYAGTVYSW-UHFFFAOYSA-N
XLogP1.32
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-(pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydrocinnoline-6-carboxamide
CID 167811235
2-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
CID 82409111
3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide
CID 102567437
3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 24944454
(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 86313335
2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 15101103
5,6,7,8-tetrahydroquinazoline-7-carboxylic acid
CID 83816750
2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 21260374
2-propan-2-yl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
CID 83863210
2-propan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 66686629
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
(5R)-4,5,6,7-tetrahydro-1,2,3-benzothiadiazole-5-carboxylic acid
CID 40607834

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid?
The IUPAC name of 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid (CID 91811783) is 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid.
What is the SMILES notation for 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid?
The canonical SMILES for 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid is O=C(O)C1CCc2nnc(Cl)cc2C1.
What is the InChIKey of 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid?
The InChIKey is OXAORJYAGTVYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-8-4-6-3-5(9(13)14)1-2-7(6)11-12-8/h4-5H,1-3H2,(H,13,14).
What are the key properties of 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid?
3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid has a molecular weight of 212.64 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6,7,8-tetrahydrocinnoline-6-carboxylic acid is sourced from PubChem (CID 91811783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).