CID 11728500

C13H17ClNO2 — CID 11728500

IUPAC—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1C(=O)Cl)C(C)C
InChIInChI=1S/C13H17ClNO2/c1-8(2)15(9(3)4)13(17)11-7-5-6-10(11)12(14)16/h5-9H,1-4H3
InChIKeyOATVQAGKGUPMPI-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.17
Rot. Bonds4

About CID 11728500

CID 11728500 (PubChem CID 11728500) has the molecular formula C13H17ClNO2 and a molecular weight of 254.74 g/mol.

Molecular Properties

Compound NameCID 11728500
PubChem CID11728500
Molecular FormulaC13H17ClNO2
Molecular Weight254.74 g/mol
Exact Mass254.09
IUPAC Name—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1C(=O)Cl)C(C)C
InChIInChI=1S/C13H17ClNO2/c1-8(2)15(9(3)4)13(17)11-7-5-6-10(11)12(14)16/h5-9H,1-4H3
InChIKeyOATVQAGKGUPMPI-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11728500?
The IUPAC name of CID 11728500 (CID 11728500) is not available.
What is the SMILES notation for CID 11728500?
The canonical SMILES for CID 11728500 is CC(C)N(C(=O)[C]1[CH][CH][CH][C]1C(=O)Cl)C(C)C.
What is the InChIKey of CID 11728500?
The InChIKey is OATVQAGKGUPMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClNO2/c1-8(2)15(9(3)4)13(17)11-7-5-6-10(11)12(14)16/h5-9H,1-4H3.
What are the key properties of CID 11728500?
CID 11728500 has a molecular weight of 254.74 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11728500 is sourced from PubChem (CID 11728500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).