methyl 1-amino-4-cyanopyrrole-2-carboxylate

C7H7N3O2 — CID 59853585

IUPACmethyl 1-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C#N)cn1N
InChIInChI=1S/C7H7N3O2/c1-12-7(11)6-2-5(3-8)4-10(6)9/h2,4H,9H2,1H3
InChIKeySSHWWFYRLUSOOD-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.14
Rot. Bonds1

About methyl 1-amino-4-cyanopyrrole-2-carboxylate

methyl 1-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 59853585) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 1-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-cyanopyrrole-2-carboxylate
PubChem CID59853585
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Namemethyl 1-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C#N)cn1N
InChIInChI=1S/C7H7N3O2/c1-12-7(11)6-2-5(3-8)4-10(6)9/h2,4H,9H2,1H3
InChIKeySSHWWFYRLUSOOD-UHFFFAOYSA-N
XLogP-0.14
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-amino-4-cyanopyrrole-2-carboxylate (CID 59853585) is methyl 1-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1cc(C#N)cn1N.
What is the InChIKey of methyl 1-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is SSHWWFYRLUSOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-12-7(11)6-2-5(3-8)4-10(6)9/h2,4H,9H2,1H3.
What are the key properties of methyl 1-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 165.15 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 59853585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).