4-amino-3-methoxycyclohexa-2,5-dien-1-one

C7H9NO2 — CID 143182815

IUPAC4-amino-3-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=O)C=CC1N
InChIInChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,6H,8H2,1H3
InChIKeyKHICTSLCBQAUOM-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.02
Rot. Bonds1

About 4-amino-3-methoxycyclohexa-2,5-dien-1-one

4-amino-3-methoxycyclohexa-2,5-dien-1-one (PubChem CID 143182815) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-amino-3-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-amino-3-methoxycyclohexa-2,5-dien-1-one
PubChem CID143182815
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-amino-3-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=O)C=CC1N
InChIInChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,6H,8H2,1H3
InChIKeyKHICTSLCBQAUOM-UHFFFAOYSA-N
XLogP-0.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-amino-3-methoxycyclohexa-2,5-dien-1-one (CID 143182815) is 4-amino-3-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-amino-3-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-amino-3-methoxycyclohexa-2,5-dien-1-one is COC1=CC(=O)C=CC1N.
What is the InChIKey of 4-amino-3-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is KHICTSLCBQAUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,6H,8H2,1H3.
What are the key properties of 4-amino-3-methoxycyclohexa-2,5-dien-1-one?
4-amino-3-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 139.15 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 143182815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).