CID 71129145

C13H18BClNO — CID 71129145

IUPAC—
SMILESC[B]c1ccc(NC(=O)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H18BClNO/c1-13(2,3)8-12(17)16-11-6-5-9(14-4)7-10(11)15/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyDGUUJUIDWJNECK-UHFFFAOYSA-N
MW250.56 g/mol
LogP3.09
Rot. Bonds3

About CID 71129145

CID 71129145 (PubChem CID 71129145) has the molecular formula C13H18BClNO and a molecular weight of 250.56 g/mol.

Molecular Properties

Compound NameCID 71129145
PubChem CID71129145
Molecular FormulaC13H18BClNO
Molecular Weight250.56 g/mol
Exact Mass250.12
IUPAC Name—
SMILESC[B]c1ccc(NC(=O)CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C13H18BClNO/c1-13(2,3)8-12(17)16-11-6-5-9(14-4)7-10(11)15/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyDGUUJUIDWJNECK-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 18139937
N-[2-(2-chloro-4-methoxyanilino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 86860337
N-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778282
3-amino-N-(4-bromo-2-chlorophenyl)-3-methylbutanamide
CID 64684964
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate
CID 4744778
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
CID 69272436
N-(2,4-dichlorophenyl)propanamide
CID 923083

Frequently Asked Questions

What is the IUPAC name of CID 71129145?
The IUPAC name of CID 71129145 (CID 71129145) is not available.
What is the SMILES notation for CID 71129145?
The canonical SMILES for CID 71129145 is C[B]c1ccc(NC(=O)CC(C)(C)C)c(Cl)c1.
What is the InChIKey of CID 71129145?
The InChIKey is DGUUJUIDWJNECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClNO/c1-13(2,3)8-12(17)16-11-6-5-9(14-4)7-10(11)15/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of CID 71129145?
CID 71129145 has a molecular weight of 250.56 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71129145 is sourced from PubChem (CID 71129145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).