2,3,4,5-tetranitro-1-pentylpyrrole

C9H11N5O8 — CID 141142612

IUPAC2,3,4,5-tetranitro-1-pentylpyrrole
SMILESCCCCCn1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O8/c1-2-3-4-5-10-8(13(19)20)6(11(15)16)7(12(17)18)9(10)14(21)22/h2-5H2,1H3
InChIKeyPURLEYDXAINERQ-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.31
Rot. Bonds8

About 2,3,4,5-tetranitro-1-pentylpyrrole

2,3,4,5-tetranitro-1-pentylpyrrole (PubChem CID 141142612) has the molecular formula C9H11N5O8 and a molecular weight of 317.21 g/mol. Its IUPAC name is 2,3,4,5-tetranitro-1-pentylpyrrole.

Molecular Properties

Compound Name2,3,4,5-tetranitro-1-pentylpyrrole
PubChem CID141142612
Molecular FormulaC9H11N5O8
Molecular Weight317.21 g/mol
Exact Mass317.06
IUPAC Name2,3,4,5-tetranitro-1-pentylpyrrole
SMILESCCCCCn1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O8/c1-2-3-4-5-10-8(13(19)20)6(11(15)16)7(12(17)18)9(10)14(21)22/h2-5H2,1H3
InChIKeyPURLEYDXAINERQ-UHFFFAOYSA-N
XLogP2.31
TPSA177.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
1-dodecyl-3-ethyl-4-nitropyrazole-5-carboxamide
CID 174772195
3-amino-6-(4-nitrophenyl)-1-pentylpyridin-2-one
CID 82467243
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
4-nitro-1-octylpyrazole
CID 50999936
1-heptyl-3-nitropyrazole
CID 50999822
1-hexyl-4-nitroimidazole
CID 26793694
1-hexyl-2-methyl-3-nitropyrrole
CID 15270101
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetranitro-1-pentylpyrrole?
The IUPAC name of 2,3,4,5-tetranitro-1-pentylpyrrole (CID 141142612) is 2,3,4,5-tetranitro-1-pentylpyrrole.
What is the SMILES notation for 2,3,4,5-tetranitro-1-pentylpyrrole?
The canonical SMILES for 2,3,4,5-tetranitro-1-pentylpyrrole is CCCCCn1c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2,3,4,5-tetranitro-1-pentylpyrrole?
The InChIKey is PURLEYDXAINERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O8/c1-2-3-4-5-10-8(13(19)20)6(11(15)16)7(12(17)18)9(10)14(21)22/h2-5H2,1H3.
What are the key properties of 2,3,4,5-tetranitro-1-pentylpyrrole?
2,3,4,5-tetranitro-1-pentylpyrrole has a molecular weight of 317.21 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetranitro-1-pentylpyrrole is sourced from PubChem (CID 141142612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).