(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid

C9H8ClNO2 — CID 130707262

IUPAC(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)[C@@H]1NCc2cccc(Cl)c21
InChIInChI=1S/C9H8ClNO2/c10-6-3-1-2-5-4-11-8(7(5)6)9(12)13/h1-3,8,11H,4H2,(H,12,13)/t8-/m1/s1
InChIKeySIRVZCBCSUXECY-MRVPVSSYSA-N
MW197.62 g/mol
LogP1.57
Rot. Bonds1

About (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid

(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid (PubChem CID 130707262) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
PubChem CID130707262
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)[C@@H]1NCc2cccc(Cl)c21
InChIInChI=1S/C9H8ClNO2/c10-6-3-1-2-5-4-11-8(7(5)6)9(12)13/h1-3,8,11H,4H2,(H,12,13)/t8-/m1/s1
InChIKeySIRVZCBCSUXECY-MRVPVSSYSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130739668
2-(7-chloro-2,3-dihydro-1H-isoindol-1-yl)phenol
CID 84737389
4-oxo-2,3-dihydro-1H-isoquinoline-3-carboxylic acid
CID 87801602
5-chloro-N-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 82584706
7-chloro-1-(3-methylphenyl)-2,3-dihydro-1H-isoindole
CID 84737224
methyl (1aS,7bR)-7-chloro-1,2,3,7b-tetrahydrocyclopropa[c]isoquinoline-1a-carboxylate
CID 99942123
(3S)-3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 130650466
3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 130040150
5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 91928411
(2R)-8-chloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 96613428
[(1S,2R)-8-chloro-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 151291625
5-chloro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid
CID 82158894

Frequently Asked Questions

What is the IUPAC name of (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid (CID 130707262) is (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid is O=C(O)[C@@H]1NCc2cccc(Cl)c21.
What is the InChIKey of (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
The InChIKey is SIRVZCBCSUXECY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-6-3-1-2-5-4-11-8(7(5)6)9(12)13/h1-3,8,11H,4H2,(H,12,13)/t8-/m1/s1.
What are the key properties of (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid?
(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid has a molecular weight of 197.62 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 130707262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).