(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate

C13H10Cl2N2O2 — CID 138041424

IUPAC(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2ccnc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O2/c14-11-6-9(16)1-2-10(11)13(18)19-7-8-3-4-17-12(15)5-8/h1-6H,7,16H2
InChIKeyQAZQTKCLUGAJAD-UHFFFAOYSA-N
MW297.14 g/mol
LogP3.33
Rot. Bonds3

About (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate

(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate (PubChem CID 138041424) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate
PubChem CID138041424
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Name(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2ccnc(Cl)c2)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O2/c14-11-6-9(16)1-2-10(11)13(18)19-7-8-3-4-17-12(15)5-8/h1-6H,7,16H2
InChIKeyQAZQTKCLUGAJAD-UHFFFAOYSA-N
XLogP3.33
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
(3-methyl-2-pyridinyl)methyl 4-amino-2-chlorobenzoate
CID 112550182
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
CID 63881223
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
4-[(2-chloro-4-pyridinyl)methoxy]-3-fluoroaniline
CID 141490423

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate?
The IUPAC name of (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate (CID 138041424) is (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate?
The canonical SMILES for (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate is Nc1ccc(C(=O)OCc2ccnc(Cl)c2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate?
The InChIKey is QAZQTKCLUGAJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c14-11-6-9(16)1-2-10(11)13(18)19-7-8-3-4-17-12(15)5-8/h1-6H,7,16H2.
What are the key properties of (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate?
(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate has a molecular weight of 297.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 138041424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).