1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid

C10H12N2O2 — CID 102604606

IUPAC1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(CCCC#N)c1C(=O)O
InChIInChI=1S/C10H12N2O2/c1-8-4-7-12(6-3-2-5-11)9(8)10(13)14/h4,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyKSBQDVKBURRFHU-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.80
Rot. Bonds4

About 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid

1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid (PubChem CID 102604606) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid
PubChem CID102604606
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid
SMILESCc1ccn(CCCC#N)c1C(=O)O
InChIInChI=1S/C10H12N2O2/c1-8-4-7-12(6-3-2-5-11)9(8)10(13)14/h4,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyKSBQDVKBURRFHU-UHFFFAOYSA-N
XLogP1.80
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid (CID 102604606) is 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid is Cc1ccn(CCCC#N)c1C(=O)O.
What is the InChIKey of 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid?
The InChIKey is KSBQDVKBURRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-8-4-7-12(6-3-2-5-11)9(8)10(13)14/h4,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid?
1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid has a molecular weight of 192.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 102604606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).