(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid

C10H9ClO3 — CID 96778514

IUPAC(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2cccc(Cl)c2C1
InChIInChI=1S/C10H9ClO3/c11-8-2-1-3-9-7(8)4-6(5-14-9)10(12)13/h1-3,6H,4-5H2,(H,12,13)/t6-/m0/s1
InChIKeyLJVZJTXYAQJLQD-LURJTMIESA-N
MW212.63 g/mol
LogP1.98
Rot. Bonds1

About (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid

(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 96778514) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID96778514
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2cccc(Cl)c2C1
InChIInChI=1S/C10H9ClO3/c11-8-2-1-3-9-7(8)4-6(5-14-9)10(12)13/h1-3,6H,4-5H2,(H,12,13)/t6-/m0/s1
InChIKeyLJVZJTXYAQJLQD-LURJTMIESA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-3,4-dihydro-2H-chromen-3-yl)ethanone
CID 165460900
methyl 5-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 170904473
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
CID 173306528
(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 92864057
1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)propan-2-one
CID 117198387
(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 130729134
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 98119594
5-fluoro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 130061481
(2,3-dichlorophenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9245021
6,7-dimethyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 82610365

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 96778514) is (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)[C@@H]1COc2cccc(Cl)c2C1.
What is the InChIKey of (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is LJVZJTXYAQJLQD-LURJTMIESA-N. The full InChI is InChI=1S/C10H9ClO3/c11-8-2-1-3-9-7(8)4-6(5-14-9)10(12)13/h1-3,6H,4-5H2,(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid?
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 212.63 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 96778514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).