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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Related Compounds

Clonixin
CID 28718
2-(4-Chloro-phenylamino)-nicotinic acid
CID 1432578
Methyl 4-Chloro-3-{[(2-Methoxy-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl)carbonyl]amino}benzoate
CID 57524821
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
2-[(2-Propoxypyrimidin-4-yl)amino]benzoic acid
CID 23647240
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2544883
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2636191
[1-[(5-Chloropyridin-2-yl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 4785222
Ethyl 4-(pyridin-2-ylcarbamoylamino)benzoate
CID 6468586
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850

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).