5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid

C14H14ClNO3 — CID 6420092

IUPAC5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid
SMILESCC1=C(C)OC(Nc2ccc(Cl)cc2C(=O)O)C=C1
InChIInChI=1S/C14H14ClNO3/c1-8-3-6-13(19-9(8)2)16-12-5-4-10(15)7-11(12)14(17)18/h3-7,13,16H,1-2H3,(H,17,18)
InChIKeyFAVUIRRYGDOKEZ-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.66
Rot. Bonds3

About 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid

5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid (PubChem CID 6420092) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid
PubChem CID6420092
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid
SMILESCC1=C(C)OC(Nc2ccc(Cl)cc2C(=O)O)C=C1
InChIInChI=1S/C14H14ClNO3/c1-8-3-6-13(19-9(8)2)16-12-5-4-10(15)7-11(12)14(17)18/h3-7,13,16H,1-2H3,(H,17,18)
InChIKeyFAVUIRRYGDOKEZ-UHFFFAOYSA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid (CID 6420092) is 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid is CC1=C(C)OC(Nc2ccc(Cl)cc2C(=O)O)C=C1.
What is the InChIKey of 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid?
The InChIKey is FAVUIRRYGDOKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-3-6-13(19-9(8)2)16-12-5-4-10(15)7-11(12)14(17)18/h3-7,13,16H,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid?
5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid has a molecular weight of 279.72 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5,6-dimethyl-2H-pyran-2-yl)amino]benzoic acid is sourced from PubChem (CID 6420092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).