bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate

C27H16N4O8 — CID 16752258

IUPACbis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)n2ccc(-c3ccncc3)cc12
InChIInChI=1S/C27H16N4O8/c32-26(38-21-5-1-19(2-6-21)30(34)35)23-16-25(27(33)39-22-7-3-20(4-8-22)31(36)37)29-14-11-18(15-24(23)29)17-9-12-28-13-10-17/h1-16H
InChIKeyKNEMWIJIHFEDIP-UHFFFAOYSA-N
MW524.45 g/mol
LogP5.26
Rot. Bonds7

About bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate

bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate (PubChem CID 16752258) has the molecular formula C27H16N4O8 and a molecular weight of 524.45 g/mol. Its IUPAC name is bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate
PubChem CID16752258
Molecular FormulaC27H16N4O8
Molecular Weight524.45 g/mol
Exact Mass524.10
IUPAC Namebis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)n2ccc(-c3ccncc3)cc12
InChIInChI=1S/C27H16N4O8/c32-26(38-21-5-1-19(2-6-21)30(34)35)23-16-25(27(33)39-22-7-3-20(4-8-22)31(36)37)29-14-11-18(15-24(23)29)17-9-12-28-13-10-17/h1-16H
InChIKeyKNEMWIJIHFEDIP-UHFFFAOYSA-N
XLogP5.26
TPSA156.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) imidazo[1,2-b]pyridazine-3-carboxylate
CID 141383552
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
4-nitropyridine;hydrate
CID 132647818
trimethyl 7-pyridin-4-ylindolizine-1,2,3-tricarboxylate
CID 71421645
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone
CID 51056112
sodium (4-nitrophenyl) carbonate
CID 172808838
bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
CID 100934969
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate?
The IUPAC name of bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate (CID 16752258) is bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate.
What is the SMILES notation for bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate?
The canonical SMILES for bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)n2ccc(-c3ccncc3)cc12.
What is the InChIKey of bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate?
The InChIKey is KNEMWIJIHFEDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O8/c32-26(38-21-5-1-19(2-6-21)30(34)35)23-16-25(27(33)39-22-7-3-20(4-8-22)31(36)37)29-14-11-18(15-24(23)29)17-9-12-28-13-10-17/h1-16H.
What are the key properties of bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate?
bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate has a molecular weight of 524.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) 7-pyridin-4-ylindolizine-1,3-dicarboxylate is sourced from PubChem (CID 16752258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).