2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate

C17H16NO2- — CID 19591955

IUPAC2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate
SMILESNc1ccc2c(c1)CC(CC(=O)[O-])c1ccccc1C2
InChIInChI=1S/C17H17NO2/c18-15-6-5-11-7-12-3-1-2-4-16(12)14(10-17(19)20)8-13(11)9-15/h1-6,9,14H,7-8,10,18H2,(H,19,20)/p-1
InChIKeyCOSUFTNQZPVQOX-UHFFFAOYSA-M
MW266.32 g/mol
LogP1.64
Rot. Bonds2

About 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate

2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate (PubChem CID 19591955) has the molecular formula C17H16NO2- and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate.

Molecular Properties

Compound Name2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate
PubChem CID19591955
Molecular FormulaC17H16NO2-
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate
SMILESNc1ccc2c(c1)CC(CC(=O)[O-])c1ccccc1C2
InChIInChI=1S/C17H17NO2/c18-15-6-5-11-7-12-3-1-2-4-16(12)14(10-17(19)20)8-13(11)9-15/h1-6,9,14H,7-8,10,18H2,(H,19,20)/p-1
InChIKeyCOSUFTNQZPVQOX-UHFFFAOYSA-M
XLogP1.64
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetate
CID 21310563
2-[14-(3-aminopropoxy)-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetic acid
CID 18518291
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
N-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)hydroxylamine
CID 88828717
2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
CID 61111657
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-4-ylbutan-2-one
CID 105112292
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 66417603
bicyclo[4.1.0]hepta-1(6),2,4-trien-3-amine
CID 163502937
sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate
CID 143368926
N,N-dimethylmethanamine;2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanamine
CID 143335823
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
CID 66419552

Frequently Asked Questions

What is the IUPAC name of 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate?
The IUPAC name of 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate (CID 19591955) is 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate.
What is the SMILES notation for 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate?
The canonical SMILES for 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate is Nc1ccc2c(c1)CC(CC(=O)[O-])c1ccccc1C2.
What is the InChIKey of 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate?
The InChIKey is COSUFTNQZPVQOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO2/c18-15-6-5-11-7-12-3-1-2-4-16(12)14(10-17(19)20)8-13(11)9-15/h1-6,9,14H,7-8,10,18H2,(H,19,20)/p-1.
What are the key properties of 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate?
2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate has a molecular weight of 266.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-amino-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetate is sourced from PubChem (CID 19591955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).