6-methyl-3-nitrocyclohexa-1,3-dien-1-amine

C7H10N2O2 — CID 88976723

IUPAC6-methyl-3-nitrocyclohexa-1,3-dien-1-amine
SMILESCC1CC=C([N+](=O)[O-])C=C1N
InChIInChI=1S/C7H10N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h3-5H,2,8H2,1H3
InChIKeyLUMKGJJUYBTMCA-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.03
Rot. Bonds1

About 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine

6-methyl-3-nitrocyclohexa-1,3-dien-1-amine (PubChem CID 88976723) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-methyl-3-nitrocyclohexa-1,3-dien-1-amine
PubChem CID88976723
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name6-methyl-3-nitrocyclohexa-1,3-dien-1-amine
SMILESCC1CC=C([N+](=O)[O-])C=C1N
InChIInChI=1S/C7H10N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h3-5H,2,8H2,1H3
InChIKeyLUMKGJJUYBTMCA-UHFFFAOYSA-N
XLogP1.03
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-nitrocyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine (CID 88976723) is 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine is CC1CC=C([N+](=O)[O-])C=C1N.
What is the InChIKey of 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine?
The InChIKey is LUMKGJJUYBTMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h3-5H,2,8H2,1H3.
What are the key properties of 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine?
6-methyl-3-nitrocyclohexa-1,3-dien-1-amine has a molecular weight of 154.17 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-nitrocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 88976723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).