4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine

C12H12N4O4 — CID 164578425

IUPAC4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine
SMILESNC1([N+](=O)[O-])C=CC(=C2C=CC(N)([N+](=O)[O-])C=C2)C=C1
InChIInChI=1S/C12H12N4O4/c13-11(15(17)18)5-1-9(2-6-11)10-3-7-12(14,8-4-10)16(19)20/h1-8H,13-14H2/b10-9-
InChIKeyQQSSACMQSVTJFO-KTKRTIGZSA-N
MW276.25 g/mol
LogP0.40
Rot. Bonds2

About 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine

4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine (PubChem CID 164578425) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine.

Molecular Properties

Compound Name4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine
PubChem CID164578425
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine
SMILESNC1([N+](=O)[O-])C=CC(=C2C=CC(N)([N+](=O)[O-])C=C2)C=C1
InChIInChI=1S/C12H12N4O4/c13-11(15(17)18)5-1-9(2-6-11)10-3-7-12(14,8-4-10)16(19)20/h1-8H,13-14H2/b10-9-
InChIKeyQQSSACMQSVTJFO-KTKRTIGZSA-N
XLogP0.40
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.40
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine?
The IUPAC name of 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine (CID 164578425) is 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine.
What is the SMILES notation for 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine?
The canonical SMILES for 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine is NC1([N+](=O)[O-])C=CC(=C2C=CC(N)([N+](=O)[O-])C=C2)C=C1.
What is the InChIKey of 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine?
The InChIKey is QQSSACMQSVTJFO-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-11(15(17)18)5-1-9(2-6-11)10-3-7-12(14,8-4-10)16(19)20/h1-8H,13-14H2/b10-9-.
What are the key properties of 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine?
4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine has a molecular weight of 276.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine is sourced from PubChem (CID 164578425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).