CID 145384807

C13H14B2ClNO — CID 145384807

IUPAC—
SMILES[B]C1([B])CCC[C@](NC)(c2ccccc2Cl)C1=O
InChIInChI=1S/C13H14B2ClNO/c1-17-12(9-5-2-3-6-10(9)16)7-4-8-13(14,15)11(12)18/h2-3,5-6,17H,4,7-8H2,1H3/t12-/m0/s1
InChIKeyPKRUJUMHLLTEDM-LBPRGKRZSA-N
MW257.34 g/mol
LogP1.96
Rot. Bonds2

About CID 145384807

CID 145384807 (PubChem CID 145384807) has the molecular formula C13H14B2ClNO and a molecular weight of 257.34 g/mol.

Molecular Properties

Compound NameCID 145384807
PubChem CID145384807
Molecular FormulaC13H14B2ClNO
Molecular Weight257.34 g/mol
Exact Mass257.10
IUPAC Name—
SMILES[B]C1([B])CCC[C@](NC)(c2ccccc2Cl)C1=O
InChIInChI=1S/C13H14B2ClNO/c1-17-12(9-5-2-3-6-10(9)16)7-4-8-13(14,15)11(12)18/h2-3,5-6,17H,4,7-8H2,1H3/t12-/m0/s1
InChIKeyPKRUJUMHLLTEDM-LBPRGKRZSA-N
XLogP1.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-chlorophenyl)-3,3,4,4,5,5-hexadeuterio-2-(methylamino)cyclohexan-1-one;hydrochloride
CID 169442736
2-(2-chlorophenyl)-2-(trideuteriomethylamino)cyclohexan-1-one;hydrochloride
CID 117065469
CID 174009743
CID 174009743
1-(2-chlorophenyl)-2-methoxyimino-N-methylcyclohexan-1-amine
CID 89315326
(2S)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 7041018
(2E)-1-(2-chlorophenyl)-N-methyl-2-phenylmethoxyiminocyclohexan-1-amine
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N-[1-(2-chlorophenyl)-2-oxocyclohexyl]methanesulfonamide
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N-[1-(2-chlorophenyl)-2-oxocyclohexyl]acetamide
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cis-(2R,6S)-2-(2,3-difluorophenyl)-6-hydroxy-6-methyl-2-(methylamino)cyclohexan-1-one
CID 169100283
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940

Frequently Asked Questions

What is the IUPAC name of CID 145384807?
The IUPAC name of CID 145384807 (CID 145384807) is not available.
What is the SMILES notation for CID 145384807?
The canonical SMILES for CID 145384807 is [B]C1([B])CCC[C@](NC)(c2ccccc2Cl)C1=O.
What is the InChIKey of CID 145384807?
The InChIKey is PKRUJUMHLLTEDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14B2ClNO/c1-17-12(9-5-2-3-6-10(9)16)7-4-8-13(14,15)11(12)18/h2-3,5-6,17H,4,7-8H2,1H3/t12-/m0/s1.
What are the key properties of CID 145384807?
CID 145384807 has a molecular weight of 257.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145384807 is sourced from PubChem (CID 145384807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).