4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine

C8H13N3O2 — CID 152749737

IUPAC4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESCNC1(C)C=CC(N)=CC1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2/c1-8(10-2)4-3-6(9)5-7(8)11(12)13/h3-5,7,10H,9H2,1-2H3
InChIKeyDOYNCNRHVMEYAN-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.02
Rot. Bonds2

About 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine

4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine (PubChem CID 152749737) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine
PubChem CID152749737
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine
SMILESCNC1(C)C=CC(N)=CC1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2/c1-8(10-2)4-3-6(9)5-7(8)11(12)13/h3-5,7,10H,9H2,1-2H3
InChIKeyDOYNCNRHVMEYAN-UHFFFAOYSA-N
XLogP0.02
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.02
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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Related Compounds

3-nitro-4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-diamine
CID 67875626
2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine
CID 140997732
1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 150679353
2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene
CID 150962594
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 86610496
4-bromo-4-nitrocyclohexa-1,5-dien-1-amine
CID 140501915
4-chloro-1-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
CID 174679963
4-amino-6-methylcyclohexa-2,4-dien-1-one
CID 150471908
4-chloro-4-N,5,6,6-tetramethyl-3-nitroquinoline-2,4-diamine
CID 88660126
4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 172840390
3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate
CID 53411745
3-N,5-N,5-N,3-tetramethyl-2H-pyridine-2,3,5,6-tetramine
CID 158662739

Frequently Asked Questions

What is the IUPAC name of 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine (CID 152749737) is 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine is CNC1(C)C=CC(N)=CC1[N+](=O)[O-].
What is the InChIKey of 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is DOYNCNRHVMEYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(10-2)4-3-6(9)5-7(8)11(12)13/h3-5,7,10H,9H2,1-2H3.
What are the key properties of 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine?
4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 183.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-dimethyl-3-nitrocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 152749737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).