6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine

C12H12N4O4 — CID 22989068

IUPAC6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(c2ccccc2)=CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c13-11(14)7-6-10(9-4-2-1-3-5-9)8-12(11,15(17)18)16(19)20/h1-8H,13-14H2
InChIKeyWHHLVKMWXMPZGG-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.50
Rot. Bonds3

About 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine

6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 22989068) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine
PubChem CID22989068
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(c2ccccc2)=CC1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c13-11(14)7-6-10(9-4-2-1-3-5-9)8-12(11,15(17)18)16(19)20/h1-8H,13-14H2
InChIKeyWHHLVKMWXMPZGG-UHFFFAOYSA-N
XLogP0.50
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4,6,6-triphenylcyclohexa-2,4-diene-1,1-diol
CID 23514239
1,6-difluoro-6-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991641
3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine
CID 174440464
4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol
CID 88502403
6,6-diamino-3-phenylcyclohexa-2,4-diene-1-thiol
CID 88638911
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-1,6-dihydroxy-4-phenylcyclohexa-2,4-dien-1-yl]-2-oxoacetate
CID 154191057
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
(1R)-1-amino-2-phenylcycloprop-2-ene-1-carboxylic acid
CID 11615264
1-(4-iodophenyl)-3-(1-nitro-4-phenylcyclohexa-2,4-dien-1-yl)urea
CID 142716771
4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine
CID 164578425
disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
CID 87814814

Frequently Asked Questions

What is the IUPAC name of 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine (CID 22989068) is 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC(c2ccccc2)=CC1([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is WHHLVKMWXMPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-11(14)7-6-10(9-4-2-1-3-5-9)8-12(11,15(17)18)16(19)20/h1-8H,13-14H2.
What are the key properties of 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine?
6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 276.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 22989068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).