methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate

C13H10ClN3O3 — CID 168542745

IUPACmethyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c(Cl)c(OC)c1
InChIInChI=1S/C13H10ClN3O3/c1-19-11-4-9(13(18)20-2)3-10(12(11)14)17-7-8(5-15)6-16/h3-4,7,17H,1-2H3
InChIKeyYMMNPTGDGMKLDE-UHFFFAOYSA-N
MW291.69 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate

methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate (PubChem CID 168542745) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
PubChem CID168542745
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Namemethyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c(Cl)c(OC)c1
InChIInChI=1S/C13H10ClN3O3/c1-19-11-4-9(13(18)20-2)3-10(12(11)14)17-7-8(5-15)6-16/h3-4,7,17H,1-2H3
InChIKeyYMMNPTGDGMKLDE-UHFFFAOYSA-N
XLogP2.48
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
CID 168543865
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4,5-dimethoxybenzamide
CID 168543867
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
methyl 3-chloro-4-(2-cyanopropan-2-yloxy)-5-methoxybenzoate
CID 117053298
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
CID 168543006
methyl 3-[2-(dicyanomethylidene)hydrazinyl]-4-hydroxy-5-methoxybenzoate
CID 169340084

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate?
The IUPAC name of methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate (CID 168542745) is methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate.
What is the SMILES notation for methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate?
The canonical SMILES for methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate is COC(=O)c1cc(NC=C(C#N)C#N)c(Cl)c(OC)c1.
What is the InChIKey of methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate?
The InChIKey is YMMNPTGDGMKLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-19-11-4-9(13(18)20-2)3-10(12(11)14)17-7-8(5-15)6-16/h3-4,7,17H,1-2H3.
What are the key properties of methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate?
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate has a molecular weight of 291.69 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 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate is sourced from PubChem (CID 168542745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).