CID 101452833

C9H13ClNO3 — CID 101452833

IUPAC—
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H](Cl)C[C@@H]1N2[O]
InChIInChI=1S/C9H13ClNO3/c1-5(12)14-9-4-7-2-6(10)3-8(9)11(7)13/h6-9H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyIEKZFVLKAWETJN-UYXSQOIJSA-N
MW218.66 g/mol
LogP1.11
Rot. Bonds1

About CID 101452833

CID 101452833 (PubChem CID 101452833) has the molecular formula C9H13ClNO3 and a molecular weight of 218.66 g/mol.

Molecular Properties

Compound NameCID 101452833
PubChem CID101452833
Molecular FormulaC9H13ClNO3
Molecular Weight218.66 g/mol
Exact Mass218.06
IUPAC Name—
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H](Cl)C[C@@H]1N2[O]
InChIInChI=1S/C9H13ClNO3/c1-5(12)14-9-4-7-2-6(10)3-8(9)11(7)13/h6-9H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyIEKZFVLKAWETJN-UYXSQOIJSA-N
XLogP1.11
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,2S,3S,5R)-2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 121007283
methyl (1S,3S,5S,6R)-3-chloro-6-(2,2-dimethylpropanoyloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 102575684
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
CID 58107216
CID 58107216
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 130870380
[(6R)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 143932207
(2-methoxycyclobutyl) acetate
CID 68941344

Frequently Asked Questions

What is the IUPAC name of CID 101452833?
The IUPAC name of CID 101452833 (CID 101452833) is not available.
What is the SMILES notation for CID 101452833?
The canonical SMILES for CID 101452833 is CC(=O)O[C@@H]1C[C@H]2C[C@H](Cl)C[C@@H]1N2[O].
What is the InChIKey of CID 101452833?
The InChIKey is IEKZFVLKAWETJN-UYXSQOIJSA-N. The full InChI is InChI=1S/C9H13ClNO3/c1-5(12)14-9-4-7-2-6(10)3-8(9)11(7)13/h6-9H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of CID 101452833?
CID 101452833 has a molecular weight of 218.66 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101452833 is sourced from PubChem (CID 101452833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).