1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid

C20H26N4O8 — CID 11744470

IUPAC1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1CCCCCCCCCCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C20H26N4O8/c25-19(26)17-11-15(23(29)30)13-21(17)9-7-5-3-1-2-4-6-8-10-22-14-16(24(31)32)12-18(22)20(27)28/h11-14H,1-10H2,(H,25,26)(H,27,28)
InChIKeyBKIIJOPPCIQBHE-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.32
Rot. Bonds15

About 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid

1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 11744470) has the molecular formula C20H26N4O8 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID11744470
Molecular FormulaC20H26N4O8
Molecular Weight450.45 g/mol
Exact Mass450.18
IUPAC Name1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1CCCCCCCCCCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C20H26N4O8/c25-19(26)17-11-15(23(29)30)13-21(17)9-7-5-3-1-2-4-6-8-10-22-14-16(24(31)32)12-18(22)20(27)28/h11-14H,1-10H2,(H,25,26)(H,27,28)
InChIKeyBKIIJOPPCIQBHE-UHFFFAOYSA-N
XLogP4.32
TPSA170.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid (CID 11744470) is 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1CCCCCCCCCCn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is BKIIJOPPCIQBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O8/c25-19(26)17-11-15(23(29)30)13-21(17)9-7-5-3-1-2-4-6-8-10-22-14-16(24(31)32)12-18(22)20(27)28/h11-14H,1-10H2,(H,25,26)(H,27,28).
What are the key properties of 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid?
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 450.45 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 11744470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).