methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate

C14H15BN2O3 — CID 171098238

IUPACmethyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate
SMILESCOC(=O)c1cc(N2CCB(C#N)CC2)ccc1C=O
InChIInChI=1S/C14H15BN2O3/c1-20-14(19)13-8-12(3-2-11(13)9-18)17-6-4-15(10-16)5-7-17/h2-3,8-9H,4-7H2,1H3
InChIKeyJEZPJPWBMMEUOJ-UHFFFAOYSA-N
MW270.10 g/mol
LogP1.66
Rot. Bonds3

About methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate

methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate (PubChem CID 171098238) has the molecular formula C14H15BN2O3 and a molecular weight of 270.10 g/mol. Its IUPAC name is methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate
PubChem CID171098238
Molecular FormulaC14H15BN2O3
Molecular Weight270.10 g/mol
Exact Mass270.12
IUPAC Namemethyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate
SMILESCOC(=O)c1cc(N2CCB(C#N)CC2)ccc1C=O
InChIInChI=1S/C14H15BN2O3/c1-20-14(19)13-8-12(3-2-11(13)9-18)17-6-4-15(10-16)5-7-17/h2-3,8-9H,4-7H2,1H3
InChIKeyJEZPJPWBMMEUOJ-UHFFFAOYSA-N
XLogP1.66
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.10
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-4-(4-cyano-1,4-azaborinan-1-yl)benzoate
CID 156711640
methyl 3-(4-cyano-1,4-azaborinan-1-yl)-5-fluorobenzoate
CID 145374918
methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate
CID 170545851
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
CID 171069862
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 5-(1-cyanoborinan-4-yl)-2-fluorobenzoate
CID 176578594
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate?
The IUPAC name of methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate (CID 171098238) is methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate.
What is the SMILES notation for methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate?
The canonical SMILES for methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate is COC(=O)c1cc(N2CCB(C#N)CC2)ccc1C=O.
What is the InChIKey of methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate?
The InChIKey is JEZPJPWBMMEUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN2O3/c1-20-14(19)13-8-12(3-2-11(13)9-18)17-6-4-15(10-16)5-7-17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate?
methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate has a molecular weight of 270.10 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyano-1,4-azaborinan-1-yl)-2-formylbenzoate is sourced from PubChem (CID 171098238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).