bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate

C16H13NO2 — CID 87312575

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC)c1N.c1cc2cc-2c1
InChIInChI=1S/C10H9NO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,11H2,2H3;1-4H
InChIKeyYUEIXEVPIZKQHC-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.70
Rot. Bonds1

About bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate (PubChem CID 87312575) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate
PubChem CID87312575
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC)c1N.c1cc2cc-2c1
InChIInChI=1S/C10H9NO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,11H2,2H3;1-4H
InChIKeyYUEIXEVPIZKQHC-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
CID 118078399
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
CID 118078033
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-(3-methylphenyl)benzoate
CID 171919919
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate
CID 87312936
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-4-phenylbenzoate
CID 53412316

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate (CID 87312575) is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate is C#Cc1cccc(C(=O)OC)c1N.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate?
The InChIKey is YUEIXEVPIZKQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,11H2,2H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate is sourced from PubChem (CID 87312575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).