methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate

C18H14ClN3O4 — CID 134003459

IUPACmethyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cn2ncc(=O)c3ccccc32)ccc1Cl
InChIInChI=1S/C18H14ClN3O4/c1-26-18(25)13-8-11(6-7-14(13)19)21-17(24)10-22-15-5-3-2-4-12(15)16(23)9-20-22/h2-9H,10H2,1H3,(H,21,24)
InChIKeyMCMBXWAMMZPHSH-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate (PubChem CID 134003459) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
PubChem CID134003459
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Namemethyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cn2ncc(=O)c3ccccc32)ccc1Cl
InChIInChI=1S/C18H14ClN3O4/c1-26-18(25)13-8-11(6-7-14(13)19)21-17(24)10-22-15-5-3-2-4-12(15)16(23)9-20-22/h2-9H,10H2,1H3,(H,21,24)
InChIKeyMCMBXWAMMZPHSH-UHFFFAOYSA-N
XLogP2.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxocinnolin-1-yl)-N-pyridin-4-ylacetamide
CID 39953740
ethyl 3-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate
CID 55415120
methyl 2-[4-[[2-(4-oxocinnolin-1-yl)acetyl]amino]phenoxy]acetate
CID 55709062
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55957035
N-methyl-3-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzamide
CID 134008602
N-[4-(azocan-1-yl)-3-fluorophenyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 75453687
N-(4,5-dimethoxy-2-methylphenyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 55413086
methyl 2-chloro-5-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
CID 38238411
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
N-(2-methoxy-4-methylphenyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 87028673
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55799891
N-(5-bromo-2-methoxyphenyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 55905258

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate (CID 134003459) is methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)Cn2ncc(=O)c3ccccc32)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate?
The InChIKey is MCMBXWAMMZPHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-26-18(25)13-8-11(6-7-14(13)19)21-17(24)10-22-15-5-3-2-4-12(15)16(23)9-20-22/h2-9H,10H2,1H3,(H,21,24).
What are the key properties of methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate has a molecular weight of 371.78 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(4-oxocinnolin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 134003459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).