4-methoxycyclohexa-2,4-diene-1,1-diamine

C7H12N2O — CID 66545786

IUPAC4-methoxycyclohexa-2,4-diene-1,1-diamine
SMILESCOC1=CCC(N)(N)C=C1
InChIInChI=1S/C7H12N2O/c1-10-6-2-4-7(8,9)5-3-6/h2-4H,5,8-9H2,1H3
InChIKeyUJKVFDTWTBNOAE-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.09
Rot. Bonds1

About 4-methoxycyclohexa-2,4-diene-1,1-diamine

4-methoxycyclohexa-2,4-diene-1,1-diamine (PubChem CID 66545786) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 4-methoxycyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-methoxycyclohexa-2,4-diene-1,1-diamine
PubChem CID66545786
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name4-methoxycyclohexa-2,4-diene-1,1-diamine
SMILESCOC1=CCC(N)(N)C=C1
InChIInChI=1S/C7H12N2O/c1-10-6-2-4-7(8,9)5-3-6/h2-4H,5,8-9H2,1H3
InChIKeyUJKVFDTWTBNOAE-UHFFFAOYSA-N
XLogP0.09
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-methoxycyclohexa-2,4-diene-1,1-diamine (CID 66545786) is 4-methoxycyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-methoxycyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-methoxycyclohexa-2,4-diene-1,1-diamine is COC1=CCC(N)(N)C=C1.
What is the InChIKey of 4-methoxycyclohexa-2,4-diene-1,1-diamine?
The InChIKey is UJKVFDTWTBNOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-10-6-2-4-7(8,9)5-3-6/h2-4H,5,8-9H2,1H3.
What are the key properties of 4-methoxycyclohexa-2,4-diene-1,1-diamine?
4-methoxycyclohexa-2,4-diene-1,1-diamine has a molecular weight of 140.19 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 66545786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).