6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine

C7H10N2O3 — CID 142652199

IUPAC6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine
SMILESCOC1([N+](=O)[O-])C=CC=CC1N
InChIInChI=1S/C7H10N2O3/c1-12-7(9(10)11)5-3-2-4-6(7)8/h2-6H,8H2,1H3
InChIKeyLGUNJGDLNFXDBD-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.06
Rot. Bonds2

About 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine

6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine (PubChem CID 142652199) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine
PubChem CID142652199
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine
SMILESCOC1([N+](=O)[O-])C=CC=CC1N
InChIInChI=1S/C7H10N2O3/c1-12-7(9(10)11)5-3-2-4-6(7)8/h2-6H,8H2,1H3
InChIKeyLGUNJGDLNFXDBD-UHFFFAOYSA-N
XLogP0.06
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine (CID 142652199) is 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine is COC1([N+](=O)[O-])C=CC=CC1N.
What is the InChIKey of 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine?
The InChIKey is LGUNJGDLNFXDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-12-7(9(10)11)5-3-2-4-6(7)8/h2-6H,8H2,1H3.
What are the key properties of 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine?
6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine has a molecular weight of 170.17 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142652199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).