methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate

C14H10N4O3 — CID 168547204

IUPACmethyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(O)cc(C#N)c1
InChIInChI=1S/C14H10N4O3/c1-21-14(20)13-12(17)9(6-16)7-18(13)10-2-8(5-15)3-11(19)4-10/h2-4,7,19H,17H2,1H3
InChIKeyPVKCQZWDCBQQQT-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.30
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate (PubChem CID 168547204) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
PubChem CID168547204
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Namemethyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(O)cc(C#N)c1
InChIInChI=1S/C14H10N4O3/c1-21-14(20)13-12(17)9(6-16)7-18(13)10-2-8(5-15)3-11(19)4-10/h2-4,7,19H,17H2,1H3
InChIKeyPVKCQZWDCBQQQT-UHFFFAOYSA-N
XLogP1.30
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547783
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-1-(3-carbamoyl-5-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547122
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(2-chloro-4-cyano-6-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546792
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549997

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate (CID 168547204) is methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(O)cc(C#N)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate?
The InChIKey is PVKCQZWDCBQQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c1-21-14(20)13-12(17)9(6-16)7-18(13)10-2-8(5-15)3-11(19)4-10/h2-4,7,19H,17H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).