(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate

C14H12Cl2N2O2 — CID 103897833

IUPAC(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCc1cccnc1COC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-8-3-2-4-18-12(8)7-20-14(19)10-5-9(17)6-11(15)13(10)16/h2-6H,7,17H2,1H3
InChIKeyAPODYHXPYHJPBR-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.64
Rot. Bonds3

About (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate

(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate (PubChem CID 103897833) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate
PubChem CID103897833
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCc1cccnc1COC(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-8-3-2-4-18-12(8)7-20-14(19)10-5-9(17)6-11(15)13(10)16/h2-6H,7,17H2,1H3
InChIKeyAPODYHXPYHJPBR-UHFFFAOYSA-N
XLogP3.64
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-pyridinyl)methyl 4-amino-2-chlorobenzoate
CID 112550182
(3-methyl-2-pyridinyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 112651177
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
(3-methyl-2-pyridinyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 112651180
(2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720382
(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720421
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
methyl 4-amino-2-[(3-methyl-2-pyridinyl)methoxy]benzoate
CID 106955000
(3-methyl-2-pyridinyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 115982388
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
2-amino-5-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 107077008

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate (CID 103897833) is (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate is Cc1cccnc1COC(=O)c1cc(N)cc(Cl)c1Cl.
What is the InChIKey of (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is APODYHXPYHJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-8-3-2-4-18-12(8)7-20-14(19)10-5-9(17)6-11(15)13(10)16/h2-6H,7,17H2,1H3.
What are the key properties of (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate?
(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 311.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 103897833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).