4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione

C23H12N2O8 — CID 91091643

IUPAC4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione
SMILESO=C1C(=CC=CCC=C2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C23H12N2O8/c26-20-12-8-4-10-16(24(30)31)18(12)22(28)14(20)6-2-1-3-7-15-21(27)13-9-5-11-17(25(32)33)19(13)23(15)29/h1-2,4-11H,3H2
InChIKeyNIINBJDYJVDHCY-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.76
Rot. Bonds5

About 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione

4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione (PubChem CID 91091643) has the molecular formula C23H12N2O8 and a molecular weight of 444.36 g/mol. Its IUPAC name is 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione
PubChem CID91091643
Molecular FormulaC23H12N2O8
Molecular Weight444.36 g/mol
Exact Mass444.06
IUPAC Name4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione
SMILESO=C1C(=CC=CCC=C2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C23H12N2O8/c26-20-12-8-4-10-16(24(30)31)18(12)22(28)14(20)6-2-1-3-7-15-21(27)13-9-5-11-17(25(32)33)19(13)23(15)29/h1-2,4-11H,3H2
InChIKeyNIINBJDYJVDHCY-UHFFFAOYSA-N
XLogP3.76
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione?
The IUPAC name of 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione (CID 91091643) is 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione.
What is the SMILES notation for 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione?
The canonical SMILES for 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione is O=C1C(=CC=CCC=C2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione?
The InChIKey is NIINBJDYJVDHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N2O8/c26-20-12-8-4-10-16(24(30)31)18(12)22(28)14(20)6-2-1-3-7-15-21(27)13-9-5-11-17(25(32)33)19(13)23(15)29/h1-2,4-11H,3H2.
What are the key properties of 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione?
4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione has a molecular weight of 444.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[5-(4-nitro-1,3-dioxoinden-2-ylidene)pent-3-enylidene]indene-1,3-dione is sourced from PubChem (CID 91091643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).