(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid

C11H11N3O2 — CID 116984372

IUPAC(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid
SMILESN#Cc1nc(/C=C/C(=O)O)n2c1CCCC2
InChIInChI=1S/C11H11N3O2/c12-7-8-9-3-1-2-6-14(9)10(13-8)4-5-11(15)16/h4-5H,1-3,6H2,(H,15,16)/b5-4+
InChIKeyPIYFVXMDAXVRPB-SNAWJCMRSA-N
MW217.23 g/mol
LogP1.19
Rot. Bonds2

About (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid

(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid (PubChem CID 116984372) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid
PubChem CID116984372
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid
SMILESN#Cc1nc(/C=C/C(=O)O)n2c1CCCC2
InChIInChI=1S/C11H11N3O2/c12-7-8-9-3-1-2-6-14(9)10(13-8)4-5-11(15)16/h4-5H,1-3,6H2,(H,15,16)/b5-4+
InChIKeyPIYFVXMDAXVRPB-SNAWJCMRSA-N
XLogP1.19
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 116984342
1-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)cyclobutane-1-carboxylic acid
CID 116984397
3-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116984426
3-(chloromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116984332
3-(2-chloroethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116984333
3-[(propan-2-ylamino)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116984310
3-(1-cyano-2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116984416
3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116836729
3-pyrrolidin-3-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonitrile
CID 116984314
3-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)prop-2-enoic acid
CID 67855991
3-(2-cyano-3-pyridinyl)prop-2-enoic acid
CID 53414974
3-(5-cyanothiophen-2-yl)prop-2-enoic acid
CID 67935433

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid (CID 116984372) is (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid is N#Cc1nc(/C=C/C(=O)O)n2c1CCCC2.
What is the InChIKey of (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid?
The InChIKey is PIYFVXMDAXVRPB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-7-8-9-3-1-2-6-14(9)10(13-8)4-5-11(15)16/h4-5H,1-3,6H2,(H,15,16)/b5-4+.
What are the key properties of (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid?
(E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyano-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 116984372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).