(3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate

C22H10N4O11 — CID 57213057

IUPAC(3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1cc([N+](=O)[O-])cc2cc([N+](=O)[O-])ccc12)c1cc([N+](=O)[O-])cc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C22H10N4O11/c27-21(19-9-15(25(33)34)7-11-5-13(23(29)30)1-3-17(11)19)37-22(28)20-10-16(26(35)36)8-12-6-14(24(31)32)2-4-18(12)20/h1-10H
InChIKeyUZYJMHZACNPRDQ-UHFFFAOYSA-N
MW506.34 g/mol
LogP4.62
Rot. Bonds6

About (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate

(3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate (PubChem CID 57213057) has the molecular formula C22H10N4O11 and a molecular weight of 506.34 g/mol. Its IUPAC name is (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate
PubChem CID57213057
Molecular FormulaC22H10N4O11
Molecular Weight506.34 g/mol
Exact Mass506.03
IUPAC Name(3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate
SMILESO=C(OC(=O)c1cc([N+](=O)[O-])cc2cc([N+](=O)[O-])ccc12)c1cc([N+](=O)[O-])cc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C22H10N4O11/c27-21(19-9-15(25(33)34)7-11-5-13(23(29)30)1-3-17(11)19)37-22(28)20-10-16(26(35)36)8-12-6-14(24(31)32)2-4-18(12)20/h1-10H
InChIKeyUZYJMHZACNPRDQ-UHFFFAOYSA-N
XLogP4.62
TPSA215.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate?
The IUPAC name of (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate (CID 57213057) is (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate.
What is the SMILES notation for (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate?
The canonical SMILES for (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate is O=C(OC(=O)c1cc([N+](=O)[O-])cc2cc([N+](=O)[O-])ccc12)c1cc([N+](=O)[O-])cc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate?
The InChIKey is UZYJMHZACNPRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N4O11/c27-21(19-9-15(25(33)34)7-11-5-13(23(29)30)1-3-17(11)19)37-22(28)20-10-16(26(35)36)8-12-6-14(24(31)32)2-4-18(12)20/h1-10H.
What are the key properties of (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate?
(3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate has a molecular weight of 506.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dinitronaphthalene-1-carbonyl) 3,6-dinitronaphthalene-1-carboxylate is sourced from PubChem (CID 57213057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).