1-methoxycyclohexa-3,5-diene-1,2-diamine

C7H12N2O — CID 70568075

IUPAC1-methoxycyclohexa-3,5-diene-1,2-diamine
SMILESCOC1(N)C=CC=CC1N
InChIInChI=1S/C7H12N2O/c1-10-7(9)5-3-2-4-6(7)8/h2-6H,8-9H2,1H3
InChIKeyKZIXKCCBRWVCLJ-UHFFFAOYSA-N
MW140.19 g/mol
LogP-0.26
Rot. Bonds1

About 1-methoxycyclohexa-3,5-diene-1,2-diamine

1-methoxycyclohexa-3,5-diene-1,2-diamine (PubChem CID 70568075) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-methoxycyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-methoxycyclohexa-3,5-diene-1,2-diamine
PubChem CID70568075
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-methoxycyclohexa-3,5-diene-1,2-diamine
SMILESCOC1(N)C=CC=CC1N
InChIInChI=1S/C7H12N2O/c1-10-7(9)5-3-2-4-6(7)8/h2-6H,8-9H2,1H3
InChIKeyKZIXKCCBRWVCLJ-UHFFFAOYSA-N
XLogP-0.26
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 ≤ 5-0.26
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 1-methoxycyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-methoxycyclohexa-3,5-diene-1,2-diamine (CID 70568075) is 1-methoxycyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-methoxycyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-methoxycyclohexa-3,5-diene-1,2-diamine is COC1(N)C=CC=CC1N.
What is the InChIKey of 1-methoxycyclohexa-3,5-diene-1,2-diamine?
The InChIKey is KZIXKCCBRWVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-10-7(9)5-3-2-4-6(7)8/h2-6H,8-9H2,1H3.
What are the key properties of 1-methoxycyclohexa-3,5-diene-1,2-diamine?
1-methoxycyclohexa-3,5-diene-1,2-diamine has a molecular weight of 140.19 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 70568075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).