(1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate

C14H12N2O7 — CID 141092488

IUPAC(1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESO=C(OC(=O)C1([N+](=O)[O-])C=CC=CC1)C1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C14H12N2O7/c17-11(13(15(19)20)7-3-1-4-8-13)23-12(18)14(16(21)22)9-5-2-6-10-14/h1-7,9H,8,10H2
InChIKeyOKVILCWUCRKVKV-UHFFFAOYSA-N
MW320.26 g/mol
LogP1.12
Rot. Bonds4

About (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate

(1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate (PubChem CID 141092488) has the molecular formula C14H12N2O7 and a molecular weight of 320.26 g/mol. Its IUPAC name is (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name(1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate
PubChem CID141092488
Molecular FormulaC14H12N2O7
Molecular Weight320.26 g/mol
Exact Mass320.06
IUPAC Name(1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESO=C(OC(=O)C1([N+](=O)[O-])C=CC=CC1)C1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C14H12N2O7/c17-11(13(15(19)20)7-3-1-4-8-13)23-12(18)14(16(21)22)9-5-2-6-10-14/h1-7,9H,8,10H2
InChIKeyOKVILCWUCRKVKV-UHFFFAOYSA-N
XLogP1.12
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate (CID 141092488) is (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate is O=C(OC(=O)C1([N+](=O)[O-])C=CC=CC1)C1([N+](=O)[O-])C=CC=CC1.
What is the InChIKey of (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is OKVILCWUCRKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7/c17-11(13(15(19)20)7-3-1-4-8-13)23-12(18)14(16(21)22)9-5-2-6-10-14/h1-7,9H,8,10H2.
What are the key properties of (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate?
(1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 320.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141092488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).