(7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate

C16H21N3O5 — CID 71272112

IUPAC(7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate
SMILESCOc1cc2c(c(OC)c1OC)CCC(N=[N+]=[N-])CC2OC(C)=O
InChIInChI=1S/C16H21N3O5/c1-9(20)24-13-7-10(18-19-17)5-6-11-12(13)8-14(21-2)16(23-4)15(11)22-3/h8,10,13H,5-7H2,1-4H3
InChIKeyNHCARBRJCFFFFH-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.33
Rot. Bonds5

About (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate

(7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate (PubChem CID 71272112) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate.

Molecular Properties

Compound Name(7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate
PubChem CID71272112
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate
SMILESCOc1cc2c(c(OC)c1OC)CCC(N=[N+]=[N-])CC2OC(C)=O
InChIInChI=1S/C16H21N3O5/c1-9(20)24-13-7-10(18-19-17)5-6-11-12(13)8-14(21-2)16(23-4)15(11)22-3/h8,10,13H,5-7H2,1-4H3
InChIKeyNHCARBRJCFFFFH-UHFFFAOYSA-N
XLogP3.33
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(7R)-7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] acetate
CID 71273413
1-[(7R)-1,2,3-trimethoxy-5-(methoxymethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]ethanone
CID 144536088
(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71405237
7-[tert-butyl(diphenyl)silyl]oxy-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;[7-[tert-butyl(diphenyl)silyl]oxy-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] acetate
CID 157438043
5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55109327
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
(1R)-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79014185
1-azido-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 132528570
5-chloro-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 55108947
1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 62934715
(2R)-1-methyl-2-[(4,5,6-trimethoxy-2,3-dihydro-1H-inden-1-yl)methyl]pyrrolidine
CID 178102701
(1-acetyloxy-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-4-yl) acetate
CID 74039794

Frequently Asked Questions

What is the IUPAC name of (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate?
The IUPAC name of (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate (CID 71272112) is (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate.
What is the SMILES notation for (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate?
The canonical SMILES for (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate is COc1cc2c(c(OC)c1OC)CCC(N=[N+]=[N-])CC2OC(C)=O.
What is the InChIKey of (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate?
The InChIKey is NHCARBRJCFFFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-9(20)24-13-7-10(18-19-17)5-6-11-12(13)8-14(21-2)16(23-4)15(11)22-3/h8,10,13H,5-7H2,1-4H3.
What are the key properties of (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate?
(7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate has a molecular weight of 335.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-azido-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl) acetate is sourced from PubChem (CID 71272112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).