methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate

C18H15N3O5 — CID 168546188

IUPACmethyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate
SMILESCOCc1cc(=O)oc2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc12
InChIInChI=1S/C18H15N3O5/c1-24-9-10-5-15(22)26-14-6-12(3-4-13(10)14)21-8-11(7-19)16(20)17(21)18(23)25-2/h3-6,8H,9,20H2,1-2H3
InChIKeyPJEJUFTZHLUQCN-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.97
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate (PubChem CID 168546188) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate
PubChem CID168546188
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate
SMILESCOCc1cc(=O)oc2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc12
InChIInChI=1S/C18H15N3O5/c1-24-9-10-5-15(22)26-14-6-12(3-4-13(10)14)21-8-11(7-19)16(20)17(21)18(23)25-2/h3-6,8H,9,20H2,1-2H3
InChIKeyPJEJUFTZHLUQCN-UHFFFAOYSA-N
XLogP1.97
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
CID 168549431
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate
CID 168548507

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate (CID 168546188) is methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate is COCc1cc(=O)oc2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc12.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate?
The InChIKey is PJEJUFTZHLUQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-24-9-10-5-15(22)26-14-6-12(3-4-13(10)14)21-8-11(7-19)16(20)17(21)18(23)25-2/h3-6,8H,9,20H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).