(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate

C10H9NO2 — CID 3632176

IUPAC(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate
SMILESCC(=O)ONC1=Cc2ccccc21
InChIInChI=1S/C10H9NO2/c1-7(12)13-11-10-6-8-4-2-3-5-9(8)10/h2-6,11H,1H3
InChIKeyLXXZWVNFJLKSHA-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.57
Rot. Bonds2

About (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate

(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate (PubChem CID 3632176) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate.

Molecular Properties

Compound Name(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate
PubChem CID3632176
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate
SMILESCC(=O)ONC1=Cc2ccccc21
InChIInChI=1S/C10H9NO2/c1-7(12)13-11-10-6-8-4-2-3-5-9(8)10/h2-6,11H,1H3
InChIKeyLXXZWVNFJLKSHA-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(3H-inden-1-ylamino) acetate
CID 57202391
N-methoxy-3H-inden-1-amine
CID 57214905
Methyl (1-phenylethenylamino) carbonate
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CID 59082648

Frequently Asked Questions

What is the IUPAC name of (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate?
The IUPAC name of (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate (CID 3632176) is (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate.
What is the SMILES notation for (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate?
The canonical SMILES for (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate is CC(=O)ONC1=Cc2ccccc21.
What is the InChIKey of (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate?
The InChIKey is LXXZWVNFJLKSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7(12)13-11-10-6-8-4-2-3-5-9(8)10/h2-6,11H,1H3.
What are the key properties of (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate?
(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate has a molecular weight of 175.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bicyclo[4.2.0]octa-1,3,5,7-tetraenylamino) acetate is sourced from PubChem (CID 3632176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).