2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid

C13H14ClNO3 — CID 62065988

IUPAC2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCC=CO2)ccc1Cl
InChIInChI=1S/C13H14ClNO3/c14-12-5-4-9(7-11(12)13(16)17)15-8-10-3-1-2-6-18-10/h2,4-7,10,15H,1,3,8H2,(H,16,17)
InChIKeyLXIOOUKMZIPRGG-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.14
Rot. Bonds4

About 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid

2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid (PubChem CID 62065988) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid
PubChem CID62065988
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCC=CO2)ccc1Cl
InChIInChI=1S/C13H14ClNO3/c14-12-5-4-9(7-11(12)13(16)17)15-8-10-3-1-2-6-18-10/h2,4-7,10,15H,1,3,8H2,(H,16,17)
InChIKeyLXIOOUKMZIPRGG-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylisoindole-1,3-dione
CID 62064873
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-nitroaniline
CID 62064727
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 62064398
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 62064568
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718
3-[4-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]propanamide
CID 62066716
propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62064207
2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
CID 80554039
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
CID 62065052
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-(2-methoxyethoxy)aniline
CID 55030880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid (CID 62065988) is 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid is O=C(O)c1cc(NCC2CCC=CO2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid?
The InChIKey is LXIOOUKMZIPRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-12-5-4-9(7-11(12)13(16)17)15-8-10-3-1-2-6-18-10/h2,4-7,10,15H,1,3,8H2,(H,16,17).
What are the key properties of 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid?
2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid has a molecular weight of 267.71 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 62065988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).