1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid

C17H16ClNO2 — CID 83067632

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)nc2)CCCc2ccccc21
InChIInChI=1S/C17H16ClNO2/c18-15-8-7-12(11-19-15)10-17(16(20)21)9-3-5-13-4-1-2-6-14(13)17/h1-2,4,6-8,11H,3,5,9-10H2,(H,20,21)
InChIKeyJLGIKCCHSCLWMM-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.64
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid

1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid (PubChem CID 83067632) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
PubChem CID83067632
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)nc2)CCCc2ccccc21
InChIInChI=1S/C17H16ClNO2/c18-15-8-7-12(11-19-15)10-17(16(20)21)9-3-5-13-4-1-2-6-14(13)17/h1-2,4,6-8,11H,3,5,9-10H2,(H,20,21)
InChIKeyJLGIKCCHSCLWMM-UHFFFAOYSA-N
XLogP3.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402869
1-[(4-chlorophenyl)methyl]-2,3-dihydroindene-1-carboxylic acid
CID 65409313
1-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 62740609
1-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111916624
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
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183
1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
(7R)-7-benzylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid
CID 125469336
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 104648534
1-(2-hydroxy-3-phenylmethoxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 113247766
1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 106727810

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid (CID 83067632) is 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)nc2)CCCc2ccccc21.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is JLGIKCCHSCLWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-15-8-7-12(11-19-15)10-17(16(20)21)9-3-5-13-4-1-2-6-14(13)17/h1-2,4,6-8,11H,3,5,9-10H2,(H,20,21).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid?
1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 301.77 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 83067632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).