1-methyl-4-nitrocyclohexa-2,4-dien-1-amine

C7H10N2O2 — CID 19818090

IUPAC1-methyl-4-nitrocyclohexa-2,4-dien-1-amine
SMILESCC1(N)C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C7H10N2O2/c1-7(8)4-2-6(3-5-7)9(10)11/h2-4H,5,8H2,1H3
InChIKeyYJNXKPMVJNYJPA-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.82
Rot. Bonds1

About 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine

1-methyl-4-nitrocyclohexa-2,4-dien-1-amine (PubChem CID 19818090) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-methyl-4-nitrocyclohexa-2,4-dien-1-amine
PubChem CID19818090
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1-methyl-4-nitrocyclohexa-2,4-dien-1-amine
SMILESCC1(N)C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C7H10N2O2/c1-7(8)4-2-6(3-5-7)9(10)11/h2-4H,5,8H2,1H3
InChIKeyYJNXKPMVJNYJPA-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine (CID 19818090) is 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine is CC1(N)C=CC([N+](=O)[O-])=CC1.
What is the InChIKey of 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine?
The InChIKey is YJNXKPMVJNYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-7(8)4-2-6(3-5-7)9(10)11/h2-4H,5,8H2,1H3.
What are the key properties of 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine?
1-methyl-4-nitrocyclohexa-2,4-dien-1-amine has a molecular weight of 154.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 19818090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).