(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione

C18H12N4O6 — CID 6533590

IUPAC(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2ccccc2[N+](=O)[O-])c(=O)[nH]/c1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N4O6/c23-17-13(9-11-5-1-3-7-15(11)21(25)26)19-18(24)14(20-17)10-12-6-2-4-8-16(12)22(27)28/h1-10H,(H,19,24)(H,20,23)/b13-9-,14-10-
InChIKeyLSZORODYBADFLT-FOIMCPNXSA-N
MW380.32 g/mol
LogP0.54
Rot. Bonds4

About (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione

(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione (PubChem CID 6533590) has the molecular formula C18H12N4O6 and a molecular weight of 380.32 g/mol. Its IUPAC name is (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
PubChem CID6533590
Molecular FormulaC18H12N4O6
Molecular Weight380.32 g/mol
Exact Mass380.08
IUPAC Name(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2ccccc2[N+](=O)[O-])c(=O)[nH]/c1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12N4O6/c23-17-13(9-11-5-1-3-7-15(11)21(25)26)19-18(24)14(20-17)10-12-6-2-4-8-16(12)22(27)28/h1-10H,(H,19,24)(H,20,23)/b13-9-,14-10-
InChIKeyLSZORODYBADFLT-FOIMCPNXSA-N
XLogP0.54
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione (CID 6533590) is (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione is O=c1[nH]/c(=C\c2ccccc2[N+](=O)[O-])c(=O)[nH]/c1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The InChIKey is LSZORODYBADFLT-FOIMCPNXSA-N. The full InChI is InChI=1S/C18H12N4O6/c23-17-13(9-11-5-1-3-7-15(11)21(25)26)19-18(24)14(20-17)10-12-6-2-4-8-16(12)22(27)28/h1-10H,(H,19,24)(H,20,23)/b13-9-,14-10-.
What are the key properties of (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione has a molecular weight of 380.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 6533590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).