CID 135043729

C9H12NO2 — CID 135043729

IUPAC—
SMILES[CH2]N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C9H12NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-7H,1-5H2/t6-,7+
InChIKeyBTGLLHURACEGMR-KNVOCYPGSA-N
MW166.20 g/mol
LogP0.95
Rot. Bonds

About CID 135043729

CID 135043729 (PubChem CID 135043729) has the molecular formula C9H12NO2 and a molecular weight of 166.20 g/mol.

Molecular Properties

Compound NameCID 135043729
PubChem CID135043729
Molecular FormulaC9H12NO2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name—
SMILES[CH2]N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C9H12NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-7H,1-5H2/t6-,7+
InChIKeyBTGLLHURACEGMR-KNVOCYPGSA-N
XLogP0.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-Hexahydrophthalimide
CID 6992236
3-(1,3-Dioxo-octahydro-isoindol-2-yl)-propionic acid
CID 2770876
1H-Isoindole-1,3(2H)-dione, hexahydro-
CID 73559
2-cyclohexanecarbonyl-octahydro-1H-isoindole
CID 108452142
(3aR,7aS)-2-(4-hydroxybutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 154700090
(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 171394291
2-hydroxyhexahydro-1H-isoindole-1,3(2H)-dione
CID 224981
2-Prop-2-enyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 227723
1H-Isoindole-1,3(2H)-dione, hexahydro-2-hydroxy-, (3aR,7aS)-rel-
CID 1549694
2-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 12372447
N-(Chloromethyl-13C) Phthalimide-15N
CID 178856133
N-(Chloromethyl-13C) phthalimide
CID 178856142

Frequently Asked Questions

What is the IUPAC name of CID 135043729?
The IUPAC name of CID 135043729 (CID 135043729) is not available.
What is the SMILES notation for CID 135043729?
The canonical SMILES for CID 135043729 is [CH2]N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of CID 135043729?
The InChIKey is BTGLLHURACEGMR-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H12NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-7H,1-5H2/t6-,7+.
What are the key properties of CID 135043729?
CID 135043729 has a molecular weight of 166.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135043729 is sourced from PubChem (CID 135043729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).