5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile

C12H11BClNO — CID 177314839

IUPAC5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
SMILESCc1cc2c(c(Cl)c1C=O)CCB(C#N)C2
InChIInChI=1S/C12H11BClNO/c1-8-4-9-5-13(7-15)3-2-10(9)12(14)11(8)6-16/h4,6H,2-3,5H2,1H3
InChIKeyFTCJWKBYYSQPBK-UHFFFAOYSA-N
MW231.49 g/mol
LogP2.66
Rot. Bonds1

About 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile

5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile (PubChem CID 177314839) has the molecular formula C12H11BClNO and a molecular weight of 231.49 g/mol. Its IUPAC name is 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
PubChem CID177314839
Molecular FormulaC12H11BClNO
Molecular Weight231.49 g/mol
Exact Mass231.06
IUPAC Name5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile
SMILESCc1cc2c(c(Cl)c1C=O)CCB(C#N)C2
InChIInChI=1S/C12H11BClNO/c1-8-4-9-5-13(7-15)3-2-10(9)12(14)11(8)6-16/h4,6H,2-3,5H2,1H3
InChIKeyFTCJWKBYYSQPBK-UHFFFAOYSA-N
XLogP2.66
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Chloronaphthalene-2-carbaldehyde
CID 11275525
3-(3-Chloro-4-methylphenyl)benzaldehyde
CID 51401307
2-(3-Chloro-4-methylphenyl)benzaldehyde
CID 115504091
2-Chloro-4-formyl-3-methylbenzonitrile
CID 87294774
2-Chloro-6-(4-methylphenyl)benzaldehyde
CID 101493869
2-Chloro-6-(4-fluoro-3-methylphenyl)-4-methylbenzaldehyde
CID 13553350
2-Chloro-3-fluoro-5,6-dimethylbenzaldehyde
CID 84038497
3-Chloro-5-fluoro-2,4-dimethylbenzaldehyde
CID 84770199
4-Chloro-3-fluoro-2,5-dimethylbenzaldehyde
CID 84770200
2-Chloro-4-(4-fluoro-2,6-dimethylphenyl)benzaldehyde
CID 106879270
2-Chloro-4-(2-fluoro-4,6-dimethylphenyl)benzaldehyde
CID 106882217
5-Chloro-2-fluoro-3,6-dimethylbenzaldehyde
CID 117280545

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
The IUPAC name of 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile (CID 177314839) is 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile.
What is the SMILES notation for 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
The canonical SMILES for 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile is Cc1cc2c(c(Cl)c1C=O)CCB(C#N)C2.
What is the InChIKey of 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
The InChIKey is FTCJWKBYYSQPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BClNO/c1-8-4-9-5-13(7-15)3-2-10(9)12(14)11(8)6-16/h4,6H,2-3,5H2,1H3.
What are the key properties of 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile?
5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile has a molecular weight of 231.49 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-formyl-7-methyl-3,4-dihydro-1H-2-benzoborinine-2-carbonitrile is sourced from PubChem (CID 177314839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).