methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate

C14H12ClN3O3 — CID 970084

IUPACmethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClN3O3/c1-21-13(19)10-4-2-3-5-11(10)17-14(20)18-12-7-6-9(15)8-16-12/h2-8H,1H3,(H2,16,17,18,20)
InChIKeyJQZQAGGMWIDIOI-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.17
Rot. Bonds3

About methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate

methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate (PubChem CID 970084) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate
PubChem CID970084
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Namemethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClN3O3/c1-21-13(19)10-4-2-3-5-11(10)17-14(20)18-12-7-6-9(15)8-16-12/h2-8H,1H3,(H2,16,17,18,20)
InChIKeyJQZQAGGMWIDIOI-UHFFFAOYSA-N
XLogP3.17
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate (CID 970084) is methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate?
The InChIKey is JQZQAGGMWIDIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-21-13(19)10-4-2-3-5-11(10)17-14(20)18-12-7-6-9(15)8-16-12/h2-8H,1H3,(H2,16,17,18,20).
What are the key properties of methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate?
methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate has a molecular weight of 305.72 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]benzoate is sourced from PubChem (CID 970084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).