propyl 3,5-dicyano-1H-pyrrole-2-carboxylate

C10H9N3O2 — CID 13164334

IUPACpropyl 3,5-dicyano-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(C#N)cc1C#N
InChIInChI=1S/C10H9N3O2/c1-2-3-15-10(14)9-7(5-11)4-8(6-12)13-9/h4,13H,2-3H2,1H3
InChIKeyWUZOYDIIYMAUPF-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.32
Rot. Bonds3

About propyl 3,5-dicyano-1H-pyrrole-2-carboxylate

propyl 3,5-dicyano-1H-pyrrole-2-carboxylate (PubChem CID 13164334) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is propyl 3,5-dicyano-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropyl 3,5-dicyano-1H-pyrrole-2-carboxylate
PubChem CID13164334
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Namepropyl 3,5-dicyano-1H-pyrrole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c(C#N)cc1C#N
InChIInChI=1S/C10H9N3O2/c1-2-3-15-10(14)9-7(5-11)4-8(6-12)13-9/h4,13H,2-3H2,1H3
InChIKeyWUZOYDIIYMAUPF-UHFFFAOYSA-N
XLogP1.32
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43389575
propyl 5-cyano-6-methylpyridine-2-carboxylate
CID 112727103
methyl 3-cyano-5-methyl-1H-pyrrole-2-carboxylate
CID 10797098
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
butyl 2-cyanobenzoate
CID 67812258
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
propyl 4-hydroxybenzoate
CID 66683808
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
propyl 2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 7109613
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260

Frequently Asked Questions

What is the IUPAC name of propyl 3,5-dicyano-1H-pyrrole-2-carboxylate?
The IUPAC name of propyl 3,5-dicyano-1H-pyrrole-2-carboxylate (CID 13164334) is propyl 3,5-dicyano-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propyl 3,5-dicyano-1H-pyrrole-2-carboxylate?
The canonical SMILES for propyl 3,5-dicyano-1H-pyrrole-2-carboxylate is CCCOC(=O)c1[nH]c(C#N)cc1C#N.
What is the InChIKey of propyl 3,5-dicyano-1H-pyrrole-2-carboxylate?
The InChIKey is WUZOYDIIYMAUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-2-3-15-10(14)9-7(5-11)4-8(6-12)13-9/h4,13H,2-3H2,1H3.
What are the key properties of propyl 3,5-dicyano-1H-pyrrole-2-carboxylate?
propyl 3,5-dicyano-1H-pyrrole-2-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,5-dicyano-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13164334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).