(3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile

C14H13N3 — CID 143720887

IUPAC(3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile
SMILESCn1cc2c3c(ccc2n1)CC/C3=C\CC#N
InChIInChI=1S/C14H13N3/c1-17-9-12-13(16-17)7-6-11-5-4-10(14(11)12)3-2-8-15/h3,6-7,9H,2,4-5H2,1H3/b10-3+
InChIKeyUMAHSAVHAKEDIG-XCVCLJGOSA-N
MW223.28 g/mol
LogP2.82
Rot. Bonds1

About (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile

(3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile (PubChem CID 143720887) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile.

Molecular Properties

Compound Name(3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile
PubChem CID143720887
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name(3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile
SMILESCn1cc2c3c(ccc2n1)CC/C3=C\CC#N
InChIInChI=1S/C14H13N3/c1-17-9-12-13(16-17)7-6-11-5-4-10(14(11)12)3-2-8-15/h3,6-7,9H,2,4-5H2,1H3/b10-3+
InChIKeyUMAHSAVHAKEDIG-XCVCLJGOSA-N
XLogP2.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile?
The IUPAC name of (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile (CID 143720887) is (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile.
What is the SMILES notation for (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile?
The canonical SMILES for (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile is Cn1cc2c3c(ccc2n1)CC/C3=C\CC#N.
What is the InChIKey of (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile?
The InChIKey is UMAHSAVHAKEDIG-XCVCLJGOSA-N. The full InChI is InChI=1S/C14H13N3/c1-17-9-12-13(16-17)7-6-11-5-4-10(14(11)12)3-2-8-15/h3,6-7,9H,2,4-5H2,1H3/b10-3+.
What are the key properties of (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile?
(3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile has a molecular weight of 223.28 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-methyl-6,7-dihydrocyclopenta[e]indazol-8-ylidene)propanenitrile is sourced from PubChem (CID 143720887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).