2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride

C14H13ClO2 — CID 142975047

IUPAC2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride
SMILESCOc1ccc2c(c1)CC=CC(CC(=O)Cl)=C2
InChIInChI=1S/C14H13ClO2/c1-17-13-6-5-12-7-10(8-14(15)16)3-2-4-11(12)9-13/h2-3,5-7,9H,4,8H2,1H3
InChIKeyWWEILXSCVWXIBP-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.35
Rot. Bonds3

About 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride

2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride (PubChem CID 142975047) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride.

Molecular Properties

Compound Name2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride
PubChem CID142975047
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride
SMILESCOc1ccc2c(c1)CC=CC(CC(=O)Cl)=C2
InChIInChI=1S/C14H13ClO2/c1-17-13-6-5-12-7-10(8-14(15)16)3-2-4-11(12)9-13/h2-3,5-7,9H,4,8H2,1H3
InChIKeyWWEILXSCVWXIBP-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1H-indene
CID 22155588
3,7-dimethoxy-1H-naphthalen-2-one
CID 142704894
6-propoxy-1H-indene
CID 19751756
6-methoxy-2-methyl-9H-benzo[7]annulene
CID 118474873
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
ethane;2-(5-methoxy-3H-inden-1-yl)acetic acid
CID 142209991
9H-benzo[7]annulen-2-yl 2,2-dimethylpropanoate
CID 154023588
3,5,13-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,8,12,14-heptaene
CID 624777
7-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 67598336
acetamide;2-(3-methoxyphenyl)acetyl chloride
CID 158389550
6-methoxy-1H-isoindole
CID 159740067

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride?
The IUPAC name of 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride (CID 142975047) is 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride.
What is the SMILES notation for 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride?
The canonical SMILES for 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride is COc1ccc2c(c1)CC=CC(CC(=O)Cl)=C2.
What is the InChIKey of 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride?
The InChIKey is WWEILXSCVWXIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c1-17-13-6-5-12-7-10(8-14(15)16)3-2-4-11(12)9-13/h2-3,5-7,9H,4,8H2,1H3.
What are the key properties of 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride?
2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride has a molecular weight of 248.71 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-9H-benzo[7]annulen-6-yl)acetyl chloride is sourced from PubChem (CID 142975047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).