1,7-dinitroperylene;bis(prop-2-enoic acid)

C26H18N2O8 — CID 175303481

IUPAC1,7-dinitroperylene;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.O=[N+]([O-])c1ccc2cccc3c4c([N+](=O)[O-])ccc5cccc(c1c23)c54
InChIInChI=1S/C20H10N2O4.2C3H4O2/c23-21(24)15-10-8-12-4-2-6-14-18(12)19(15)13-5-1-3-11-7-9-16(22(25)26)20(14)17(11)13;2*1-2-3(4)5/h1-10H;2*2H,1H2,(H,4,5)
InChIKeyKRGZELJDFGTLOH-UHFFFAOYSA-N
MW486.44 g/mol
LogP6.07
Rot. Bonds4

About 1,7-dinitroperylene;bis(prop-2-enoic acid)

1,7-dinitroperylene;bis(prop-2-enoic acid) (PubChem CID 175303481) has the molecular formula C26H18N2O8 and a molecular weight of 486.44 g/mol. Its IUPAC name is 1,7-dinitroperylene;bis(prop-2-enoic acid).

Molecular Properties

Compound Name1,7-dinitroperylene;bis(prop-2-enoic acid)
PubChem CID175303481
Molecular FormulaC26H18N2O8
Molecular Weight486.44 g/mol
Exact Mass486.11
IUPAC Name1,7-dinitroperylene;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.O=[N+]([O-])c1ccc2cccc3c4c([N+](=O)[O-])ccc5cccc(c1c23)c54
InChIInChI=1S/C20H10N2O4.2C3H4O2/c23-21(24)15-10-8-12-4-2-6-14-18(12)19(15)13-5-1-3-11-7-9-16(22(25)26)20(14)17(11)13;2*1-2-3(4)5/h1-10H;2*2H,1H2,(H,4,5)
InChIKeyKRGZELJDFGTLOH-UHFFFAOYSA-N
XLogP6.07
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dinitroperylene;bis(prop-2-enoic acid)?
The IUPAC name of 1,7-dinitroperylene;bis(prop-2-enoic acid) (CID 175303481) is 1,7-dinitroperylene;bis(prop-2-enoic acid).
What is the SMILES notation for 1,7-dinitroperylene;bis(prop-2-enoic acid)?
The canonical SMILES for 1,7-dinitroperylene;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.O=[N+]([O-])c1ccc2cccc3c4c([N+](=O)[O-])ccc5cccc(c1c23)c54.
What is the InChIKey of 1,7-dinitroperylene;bis(prop-2-enoic acid)?
The InChIKey is KRGZELJDFGTLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2O4.2C3H4O2/c23-21(24)15-10-8-12-4-2-6-14-18(12)19(15)13-5-1-3-11-7-9-16(22(25)26)20(14)17(11)13;2*1-2-3(4)5/h1-10H;2*2H,1H2,(H,4,5).
What are the key properties of 1,7-dinitroperylene;bis(prop-2-enoic acid)?
1,7-dinitroperylene;bis(prop-2-enoic acid) has a molecular weight of 486.44 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dinitroperylene;bis(prop-2-enoic acid) is sourced from PubChem (CID 175303481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).