(8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate

C13H15NO2 — CID 123982166

IUPAC(8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate
SMILESCC(=O)ONC1=CCCCc2ccccc21
InChIInChI=1S/C13H15NO2/c1-10(15)16-14-13-9-5-3-7-11-6-2-4-8-12(11)13/h2,4,6,8-9,14H,3,5,7H2,1H3
InChIKeyPSNUMSHWFAYHTO-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.43
Rot. Bonds2

About (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate

(8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate (PubChem CID 123982166) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate.

Molecular Properties

Compound Name(8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate
PubChem CID123982166
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate
SMILESCC(=O)ONC1=CCCCc2ccccc21
InChIInChI=1S/C13H15NO2/c1-10(15)16-14-13-9-5-3-7-11-6-2-4-8-12(11)13/h2,4,6,8-9,14H,3,5,7H2,1H3
InChIKeyPSNUMSHWFAYHTO-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tolyl-oxazine
CID 155490180
5-Hydroxy-3-[2-(trifluoromethyl)phenyl]isoxazole
CID 95656303
(Benzylamino) acetate
CID 12482310
(1-Phenylethylamino) acetate
CID 13587231
2-(2,3-Dimethylphenyl)propan-2-ylazanium acetate
CID 21715509
3-(4-Methylphenyl)-1,2-oxazol-5-ol
CID 23469387
1-(2,4-dimethylphenyl)-N-methoxyethenamine
CID 57012914
N-methoxy-1-(2-methylphenyl)ethenamine
CID 57064176
(4-Prop-2-enylanilino) acetate
CID 57064388
4-(Methoxyamino)-4-phenylbut-3-enoic acid
CID 57132656
(3H-inden-1-ylamino) acetate
CID 57202391
N-methoxy-3H-inden-1-amine
CID 57214905

Frequently Asked Questions

What is the IUPAC name of (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate?
The IUPAC name of (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate (CID 123982166) is (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate.
What is the SMILES notation for (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate?
The canonical SMILES for (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate is CC(=O)ONC1=CCCCc2ccccc21.
What is the InChIKey of (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate?
The InChIKey is PSNUMSHWFAYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(15)16-14-13-9-5-3-7-11-6-2-4-8-12(11)13/h2,4,6,8-9,14H,3,5,7H2,1H3.
What are the key properties of (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate?
(8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate has a molecular weight of 217.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,9-dihydro-7H-benzo[7]annulen-5-ylamino) acetate is sourced from PubChem (CID 123982166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).