4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine

C7H11N3O2 — CID 70024422

IUPAC4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESCC1(N)C=CC(N)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-7(9)3-2-5(8)4-6(7)10(11)12/h2-4,6H,8-9H2,1H3
InChIKeyNBDKHLWUWVWPGW-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.24
Rot. Bonds1

About 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine

4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine (PubChem CID 70024422) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine
PubChem CID70024422
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESCC1(N)C=CC(N)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-7(9)3-2-5(8)4-6(7)10(11)12/h2-4,6H,8-9H2,1H3
InChIKeyNBDKHLWUWVWPGW-UHFFFAOYSA-N
XLogP-0.24
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine (CID 70024422) is 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine is CC1(N)C=CC(N)=CC1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is NBDKHLWUWVWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(9)3-2-5(8)4-6(7)10(11)12/h2-4,6H,8-9H2,1H3.
What are the key properties of 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 169.18 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitrocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 70024422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).