prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate

C13H12N2O2 — CID 89026376

IUPACprop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate
SMILESC=C(C)OC(=O)N1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C13H12N2O2/c1-9(2)17-13(16)15-7-11-4-3-10(6-14)5-12(11)8-15/h3-5H,1,7-8H2,2H3
InChIKeyHKGRPZIAUPDGHN-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.54
Rot. Bonds1

About prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate

prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89026376) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate
PubChem CID89026376
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameprop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate
SMILESC=C(C)OC(=O)N1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C13H12N2O2/c1-9(2)17-13(16)15-7-11-4-3-10(6-14)5-12(11)8-15/h3-5H,1,7-8H2,2H3
InChIKeyHKGRPZIAUPDGHN-UHFFFAOYSA-N
XLogP2.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
2-cyclopropyl-1,3-dihydroisoindole-5-carbonitrile
CID 82163959
5-cyano-N-(5-cyano-2,3-dihydro-1H-isoindol-4-yl)-1,3-dihydroisoindole-2-carboxamide
CID 150546909
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)acetamide
CID 163915439
3-methyl-4-(3-oxobut-1-en-2-yl)benzonitrile
CID 143665853
6-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)cyclopropyl]naphthalene-2-carbonitrile
CID 18680070
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
2-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 138666219
2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 82163922

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate (CID 89026376) is prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate is C=C(C)OC(=O)N1Cc2ccc(C#N)cc2C1.
What is the InChIKey of prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is HKGRPZIAUPDGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9(2)17-13(16)15-7-11-4-3-10(6-14)5-12(11)8-15/h3-5H,1,7-8H2,2H3.
What are the key properties of prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate?
prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 5-cyano-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89026376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).