(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C11H11ClO2 — CID 67733183

IUPAC(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)[C@]1(Cl)CCCc2ccccc21
InChIInChI=1S/C11H11ClO2/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7H2,(H,13,14)/t11-/m0/s1
InChIKeyDOBJSPMUQWQREJ-NSHDSACASA-N
MW210.66 g/mol
LogP2.54
Rot. Bonds1

About (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid

(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 67733183) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID67733183
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)[C@]1(Cl)CCCc2ccccc21
InChIInChI=1S/C11H11ClO2/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7H2,(H,13,14)/t11-/m0/s1
InChIKeyDOBJSPMUQWQREJ-NSHDSACASA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402869
(1S)-1-[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 10957368
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
1-propan-2-yloxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114991852
1-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 114989948
(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963
2-(1-amino-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
CID 64663881
1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83067632
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486
1-(cyclopentylmethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 62740447
1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
1-[formyl(methyl)amino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63688156

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 67733183) is (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid is O=C(O)[C@]1(Cl)CCCc2ccccc21.
What is the InChIKey of (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is DOBJSPMUQWQREJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H11ClO2/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7H2,(H,13,14)/t11-/m0/s1.
What are the key properties of (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 210.66 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 67733183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).