1-chloro-1,3-dihydroisoindole-2-carboxylic acid

C9H8ClNO2 — CID 68724878

IUPAC1-chloro-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C1Cl
InChIInChI=1S/C9H8ClNO2/c10-8-7-4-2-1-3-6(7)5-11(8)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyWNVVOQOISZWVFV-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.42
Rot. Bonds

About 1-chloro-1,3-dihydroisoindole-2-carboxylic acid

1-chloro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 68724878) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 1-chloro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-chloro-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID68724878
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name1-chloro-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C1Cl
InChIInChI=1S/C9H8ClNO2/c10-8-7-4-2-1-3-6(7)5-11(8)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyWNVVOQOISZWVFV-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143581340
9,10-dihydroanthracene-9-carbonyl chloride
CID 14248600
1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69194422
2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 126989453
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
8-[(1R)-1-hydroxy-1,3-dihydroisoindol-2-yl]octanoic acid
CID 58665157
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 1-chloro-1,3-dihydroisoindole-2-carboxylic acid (CID 68724878) is 1-chloro-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 1-chloro-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 1-chloro-1,3-dihydroisoindole-2-carboxylic acid is O=C(O)N1Cc2ccccc2C1Cl.
What is the InChIKey of 1-chloro-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is WNVVOQOISZWVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-8-7-4-2-1-3-6(7)5-11(8)9(12)13/h1-4,8H,5H2,(H,12,13).
What are the key properties of 1-chloro-1,3-dihydroisoindole-2-carboxylic acid?
1-chloro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 197.62 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 68724878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).