2-deuterio-1,3-dihydroisoindole;pentanoic acid

C13H19NO2 — CID 175691551

IUPAC2-deuterio-1,3-dihydroisoindole;pentanoic acid
SMILESCCCCC(=O)O.[2H]N1Cc2ccccc2C1
InChIInChI=1S/C8H9N.C5H10O2/c1-2-4-8-6-9-5-7(8)3-1;1-2-3-4-5(6)7/h1-4,9H,5-6H2;2-4H2,1H3,(H,6,7)/i/hD
InChIKeyNAYJSROTLATSEV-DYCDLGHISA-N
MW222.31 g/mol
LogP2.55
Rot. Bonds3

About 2-deuterio-1,3-dihydroisoindole;pentanoic acid

2-deuterio-1,3-dihydroisoindole;pentanoic acid (PubChem CID 175691551) has the molecular formula C13H19NO2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-deuterio-1,3-dihydroisoindole;pentanoic acid.

Molecular Properties

Compound Name2-deuterio-1,3-dihydroisoindole;pentanoic acid
PubChem CID175691551
Molecular FormulaC13H19NO2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name2-deuterio-1,3-dihydroisoindole;pentanoic acid
SMILESCCCCC(=O)O.[2H]N1Cc2ccccc2C1
InChIInChI=1S/C8H9N.C5H10O2/c1-2-4-8-6-9-5-7(8)3-1;1-2-3-4-5(6)7/h1-4,9H,5-6H2;2-4H2,1H3,(H,6,7)/i/hD
InChIKeyNAYJSROTLATSEV-DYCDLGHISA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 159436476
CID 159436476
lanthanum;pentanoic acid
CID 88604988
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
pentanoic acid;stannane
CID 173249748
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
cobalt;octanoic acid;1,2-xylene
CID 175075701
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
CID 174614333
CID 174614333
icosane;pentanoic acid
CID 159151393
acetic acid;pentanoic acid
CID 87061456

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1,3-dihydroisoindole;pentanoic acid?
The IUPAC name of 2-deuterio-1,3-dihydroisoindole;pentanoic acid (CID 175691551) is 2-deuterio-1,3-dihydroisoindole;pentanoic acid.
What is the SMILES notation for 2-deuterio-1,3-dihydroisoindole;pentanoic acid?
The canonical SMILES for 2-deuterio-1,3-dihydroisoindole;pentanoic acid is CCCCC(=O)O.[2H]N1Cc2ccccc2C1.
What is the InChIKey of 2-deuterio-1,3-dihydroisoindole;pentanoic acid?
The InChIKey is NAYJSROTLATSEV-DYCDLGHISA-N. The full InChI is InChI=1S/C8H9N.C5H10O2/c1-2-4-8-6-9-5-7(8)3-1;1-2-3-4-5(6)7/h1-4,9H,5-6H2;2-4H2,1H3,(H,6,7)/i/hD.
What are the key properties of 2-deuterio-1,3-dihydroisoindole;pentanoic acid?
2-deuterio-1,3-dihydroisoindole;pentanoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1,3-dihydroisoindole;pentanoic acid is sourced from PubChem (CID 175691551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).