5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride

C11H7BCl3NO — CID 177314845

IUPAC5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride
SMILESN#CB1CCc2c(cc(Cl)c(C(=O)Cl)c2Cl)C1
InChIInChI=1S/C11H7BCl3NO/c13-8-3-6-4-12(5-16)2-1-7(6)10(14)9(8)11(15)17/h3H,1-2,4H2
InChIKeyDZZVGXVOVFTNON-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.57
Rot. Bonds1

About 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride

5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride (PubChem CID 177314845) has the molecular formula C11H7BCl3NO and a molecular weight of 286.35 g/mol. Its IUPAC name is 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride.

Molecular Properties

Compound Name5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride
PubChem CID177314845
Molecular FormulaC11H7BCl3NO
Molecular Weight286.35 g/mol
Exact Mass284.97
IUPAC Name5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride
SMILESN#CB1CCc2c(cc(Cl)c(C(=O)Cl)c2Cl)C1
InChIInChI=1S/C11H7BCl3NO/c13-8-3-6-4-12(5-16)2-1-7(6)10(14)9(8)11(15)17/h3H,1-2,4H2
InChIKeyDZZVGXVOVFTNON-UHFFFAOYSA-N
XLogP3.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-2-naphthoic acid chloride
CID 87801821
2-Chloro-4,5-dimethylbenzoyl chloride
CID 21298243
2-Chloro-5-methylbenzene-1,4-dicarbonyl chloride
CID 54141674
2,4-Dichloro-6-methylbenzoyl chloride
CID 75539511
3-Chloro-2,4,6-trimethylbenzoyl chloride
CID 82633638
1,3-Dichloronaphthalene-2-carbonyl chloride
CID 88345676
6-Chloro-2,3-dimethylbenzoyl chloride
CID 88504184
2-Chloro-4,6-dimethylbenzoyl chloride
CID 122503737
5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
CID 177314839
5-Chloro-2,4-dimethylbenzoyl chloride
CID 82633624
4-Chloro-2,5-dimethylbenzoyl chloride
CID 82633705
4-Chloro-2,3,5-trimethylbenzoyl chloride
CID 173294846

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride?
The IUPAC name of 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride (CID 177314845) is 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride.
What is the SMILES notation for 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride?
The canonical SMILES for 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride is N#CB1CCc2c(cc(Cl)c(C(=O)Cl)c2Cl)C1.
What is the InChIKey of 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride?
The InChIKey is DZZVGXVOVFTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BCl3NO/c13-8-3-6-4-12(5-16)2-1-7(6)10(14)9(8)11(15)17/h3H,1-2,4H2.
What are the key properties of 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride?
5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride has a molecular weight of 286.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-cyano-3,4-dihydro-1H-2-benzoborinine-6-carbonyl chloride is sourced from PubChem (CID 177314845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).