2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione

C22H16N2O4 — CID 1109647

IUPAC2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O4/c1-13-10-15(11-20-21(25)18-8-3-4-9-19(18)22(20)26)14(2)23(13)16-6-5-7-17(12-16)24(27)28/h3-12H,1-2H3
InChIKeyFQYRTXIAHUWCFJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.46
Rot. Bonds3

About 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione

2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione (PubChem CID 1109647) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
PubChem CID1109647
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
SMILESCc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N2O4/c1-13-10-15(11-20-21(25)18-8-3-4-9-19(18)22(20)26)14(2)23(13)16-6-5-7-17(12-16)24(27)28/h3-12H,1-2H3
InChIKeyFQYRTXIAHUWCFJ-UHFFFAOYSA-N
XLogP4.46
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione (CID 1109647) is 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione is Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is FQYRTXIAHUWCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-13-10-15(11-20-21(25)18-8-3-4-9-19(18)22(20)26)14(2)23(13)16-6-5-7-17(12-16)24(27)28/h3-12H,1-2H3.
What are the key properties of 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione?
2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 372.38 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 1109647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).