2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one

C16H17NO4 — CID 72714989

IUPAC2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(-c2ccccc(N)c2=O)c(OC)c1OC
InChIInChI=1S/C16H17NO4/c1-19-13-9-8-11(15(20-2)16(13)21-3)10-6-4-5-7-12(17)14(10)18/h4-9H,1-3H3,(H2,17,18)
InChIKeyIMEXSBIKJMKGTC-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.32
Rot. Bonds4

About 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one

2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 72714989) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
PubChem CID72714989
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(-c2ccccc(N)c2=O)c(OC)c1OC
InChIInChI=1S/C16H17NO4/c1-19-13-9-8-11(15(20-2)16(13)21-3)10-6-4-5-7-12(17)14(10)18/h4-9H,1-3H3,(H2,17,18)
InChIKeyIMEXSBIKJMKGTC-UHFFFAOYSA-N
XLogP2.32
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2,3-dimethoxyphenyl)-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10782790
1-[2-(2,3,4-trimethoxyphenyl)phenyl]ethanone
CID 61033108
2-(2,3,4-trimethoxyphenyl)benzene-1,4-diamine
CID 18371878
1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
CID 118550411
2,3,4-trimethoxyaniline
CID 15455622
4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 15011206
1,2-dimethoxybiphenylene;isocyanic acid
CID 87379313
3-(3-chloro-2,4-dimethoxyphenyl)-2-methylaniline
CID 107627279
4-fluoro-2-methyl-5-(2,3,4-trimethoxyphenyl)aniline
CID 107593812
5-(2,3,4-trimethoxyphenyl)-1,2-dihydroacenaphthylene
CID 122402189
2-amino-6-(2-bromophenyl)-4-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
CID 5117892
3-(2,3,4-trimethoxyphenyl)-1H-indazol-4-amine
CID 39219698

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one (CID 72714989) is 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one is COc1ccc(-c2ccccc(N)c2=O)c(OC)c1OC.
What is the InChIKey of 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is IMEXSBIKJMKGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-13-9-8-11(15(20-2)16(13)21-3)10-6-4-5-7-12(17)14(10)18/h4-9H,1-3H3,(H2,17,18).
What are the key properties of 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 287.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 72714989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).