CID 90395211

C12H14BClN2O4 — CID 90395211

IUPAC—
SMILES[B]OC(=O)[C@H](CNC(=O)c1ccc(C)c(C)c1Cl)ON
InChIInChI=1S/C12H14BClN2O4/c1-6-3-4-8(10(14)7(6)2)11(17)16-5-9(20-15)12(18)19-13/h3-4,9H,5,15H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyLBIKHCPPUKLDMP-VIFPVBQESA-N
MW296.52 g/mol
LogP0.57
Rot. Bonds5

About CID 90395211

CID 90395211 (PubChem CID 90395211) has the molecular formula C12H14BClN2O4 and a molecular weight of 296.52 g/mol.

Molecular Properties

Compound NameCID 90395211
PubChem CID90395211
Molecular FormulaC12H14BClN2O4
Molecular Weight296.52 g/mol
Exact Mass296.07
IUPAC Name—
SMILES[B]OC(=O)[C@H](CNC(=O)c1ccc(C)c(C)c1Cl)ON
InChIInChI=1S/C12H14BClN2O4/c1-6-3-4-8(10(14)7(6)2)11(17)16-5-9(20-15)12(18)19-13/h3-4,9H,5,15H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyLBIKHCPPUKLDMP-VIFPVBQESA-N
XLogP0.57
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-chloro-3,4-dimethylphenyl)ethanone
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2-chloro-3,4-dimethylbenzoyl chloride
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methyl 2-chloro-3-[(2-chloro-3-methylbenzoyl)amino]propanoate
CID 103492705
CID 172945692
CID 172945692
N-(2-aminopropyl)-2-chloro-4-methylbenzamide
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4-hydrazinyl-N-(2-methoxypropyl)-2-methylbenzamide
CID 102700668
(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107833154
2-fluoro-3,4-dimethyl-N-propan-2-ylbenzamide
CID 130223984
5-bromo-2-methyl-N-(2-methylpropyl)benzamide
CID 65308117
N-(4-amino-2-methylbutyl)-2,3-dimethylbenzamide
CID 66092297
N-(2-amino-3-methylbutyl)-5-bromo-2-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of CID 90395211?
The IUPAC name of CID 90395211 (CID 90395211) is not available.
What is the SMILES notation for CID 90395211?
The canonical SMILES for CID 90395211 is [B]OC(=O)[C@H](CNC(=O)c1ccc(C)c(C)c1Cl)ON.
What is the InChIKey of CID 90395211?
The InChIKey is LBIKHCPPUKLDMP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BClN2O4/c1-6-3-4-8(10(14)7(6)2)11(17)16-5-9(20-15)12(18)19-13/h3-4,9H,5,15H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of CID 90395211?
CID 90395211 has a molecular weight of 296.52 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90395211 is sourced from PubChem (CID 90395211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).