bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate

C16H13NO3 — CID 175162754

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate
SMILESN#CCCOC(=O)c1ccccc1O.c1cc2cc-2c1
InChIInChI=1S/C10H9NO3.C6H4/c11-6-3-7-14-10(13)8-4-1-2-5-9(8)12;1-2-5-4-6(5)3-1/h1-2,4-5,12H,3,7H2;1-4H
InChIKeyWRMDRMGYGKJREG-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.13
Rot. Bonds3

About bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate (PubChem CID 175162754) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate
PubChem CID175162754
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate
SMILESN#CCCOC(=O)c1ccccc1O.c1cc2cc-2c1
InChIInChI=1S/C10H9NO3.C6H4/c11-6-3-7-14-10(13)8-4-1-2-5-9(8)12;1-2-5-4-6(5)3-1/h1-2,4-5,12H,3,7H2;1-4H
InChIKeyWRMDRMGYGKJREG-UHFFFAOYSA-N
XLogP3.13
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 2-methylbenzoate
CID 123131097
2-O-(2-cyanoethyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 159490005
2-chloroethyl 2-hydroxybenzoate
CID 13052757
2-fluoroethyl 2-hydroxybenzoate
CID 158044446
2-cyanoethyl 3-aminobenzoate
CID 163381555
hexacosyl 2-hydroxybenzoate
CID 19044965
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
3-cyanopropyl 3-cyanobenzoate
CID 46573563

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate (CID 175162754) is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate is N#CCCOC(=O)c1ccccc1O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate?
The InChIKey is WRMDRMGYGKJREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C6H4/c11-6-3-7-14-10(13)8-4-1-2-5-9(8)12;1-2-5-4-6(5)3-1/h1-2,4-5,12H,3,7H2;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate has a molecular weight of 267.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-cyanoethyl 2-hydroxybenzoate is sourced from PubChem (CID 175162754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).