CID 123727796

C18H18BCl2N2O2 — CID 123727796

IUPAC—
SMILESO=C(Nc1cccc(Cl)c1)C1NC([B]CO)CC1c1cccc(Cl)c1
InChIInChI=1S/C18H18BCl2N2O2/c20-12-4-1-3-11(7-12)15-9-16(19-10-24)23-17(15)18(25)22-14-6-2-5-13(21)8-14/h1-8,15-17,23-24H,9-10H2,(H,22,25)
InChIKeyWOJMDFOZYFWANS-UHFFFAOYSA-N
MW376.07 g/mol
LogP3.06
Rot. Bonds5

About CID 123727796

CID 123727796 (PubChem CID 123727796) has the molecular formula C18H18BCl2N2O2 and a molecular weight of 376.07 g/mol.

Molecular Properties

Compound NameCID 123727796
PubChem CID123727796
Molecular FormulaC18H18BCl2N2O2
Molecular Weight376.07 g/mol
Exact Mass375.08
IUPAC Name—
SMILESO=C(Nc1cccc(Cl)c1)C1NC([B]CO)CC1c1cccc(Cl)c1
InChIInChI=1S/C18H18BCl2N2O2/c20-12-4-1-3-11(7-12)15-9-16(19-10-24)23-17(15)18(25)22-14-6-2-5-13(21)8-14/h1-8,15-17,23-24H,9-10H2,(H,22,25)
InChIKeyWOJMDFOZYFWANS-UHFFFAOYSA-N
XLogP3.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
cis-(1S,2R)-N-[3-chloro-4-(hydroxymethyl)phenyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 99777919
N,5-bis(3-chlorophenyl)pyrazolidine-3-carboxamide
CID 75254883
cis-(1R,2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564776
N,4-bis(3-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 138744601
cis-(1S,2R)-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 95050916
(1S)-2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
CID 175979811
1-N-(3-chlorophenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140819
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
trans-(1S,2S)-2-(3-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxamide
CID 97011127
1-N-(3-chlorophenyl)-2-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131518
2-(3-chlorophenyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]cyclopropane-1-carboxamide
CID 49195798

Frequently Asked Questions

What is the IUPAC name of CID 123727796?
The IUPAC name of CID 123727796 (CID 123727796) is not available.
What is the SMILES notation for CID 123727796?
The canonical SMILES for CID 123727796 is O=C(Nc1cccc(Cl)c1)C1NC([B]CO)CC1c1cccc(Cl)c1.
What is the InChIKey of CID 123727796?
The InChIKey is WOJMDFOZYFWANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BCl2N2O2/c20-12-4-1-3-11(7-12)15-9-16(19-10-24)23-17(15)18(25)22-14-6-2-5-13(21)8-14/h1-8,15-17,23-24H,9-10H2,(H,22,25).
What are the key properties of CID 123727796?
CID 123727796 has a molecular weight of 376.07 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123727796 is sourced from PubChem (CID 123727796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).