propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C14H17N3O2 — CID 6489160

IUPACpropan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2C)n1CCC#N
InChIInChI=1S/C14H17N3O2/c1-10(2)19-14(18)13-9-12-11(5-8-16(12)3)17(13)7-4-6-15/h5,8-10H,4,7H2,1-3H3
InChIKeyHRAYMEWYUHGNJY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.46
Rot. Bonds4

About propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 6489160) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID6489160
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namepropan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2C)n1CCC#N
InChIInChI=1S/C14H17N3O2/c1-10(2)19-14(18)13-9-12-11(5-8-16(12)3)17(13)7-4-6-15/h5,8-10H,4,7H2,1-3H3
InChIKeyHRAYMEWYUHGNJY-UHFFFAOYSA-N
XLogP2.46
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 6489160) is propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CC(C)OC(=O)c1cc2c(ccn2C)n1CCC#N.
What is the InChIKey of propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is HRAYMEWYUHGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(2)19-14(18)13-9-12-11(5-8-16(12)3)17(13)7-4-6-15/h5,8-10H,4,7H2,1-3H3.
What are the key properties of propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-cyanoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6489160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).