5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid

C14H15ClN2O4 — CID 114411594

IUPAC5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)N2CC=CCC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C14H15ClN2O4/c1-21-12-8-11(10(15)7-9(12)13(18)19)16-14(20)17-5-3-2-4-6-17/h2-3,7-8H,4-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyBYMNIXYHCNCLEA-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.84
Rot. Bonds3

About 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid

5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid (PubChem CID 114411594) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid
PubChem CID114411594
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)N2CC=CCC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C14H15ClN2O4/c1-21-12-8-11(10(15)7-9(12)13(18)19)16-14(20)17-5-3-2-4-6-17/h2-3,7-8H,4-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyBYMNIXYHCNCLEA-UHFFFAOYSA-N
XLogP2.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
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4-benzamido-5-chloro-2-methoxybenzoic acid
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5-chloro-2-methoxy-4-(pyridazine-4-carbonylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid (CID 114411594) is 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid is COc1cc(NC(=O)N2CC=CCC2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid?
The InChIKey is BYMNIXYHCNCLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-21-12-8-11(10(15)7-9(12)13(18)19)16-14(20)17-5-3-2-4-6-17/h2-3,7-8H,4-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid?
5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid has a molecular weight of 310.74 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-2-methoxybenzoic acid is sourced from PubChem (CID 114411594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).