N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide

C13H7F2N5O5 — CID 72720715

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H7F2N5O5/c14-13(15)24-9-2-6-7(3-10(9)25-13)18-12(17-6)19-11(21)8-1-5(4-16-8)20(22)23/h1-4,16H,(H2,17,18,19,21)
InChIKeyMJOVNJPQYZSALW-UHFFFAOYSA-N
MW351.23 g/mol
LogP2.37
Rot. Bonds3

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 72720715) has the molecular formula C13H7F2N5O5 and a molecular weight of 351.23 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID72720715
Molecular FormulaC13H7F2N5O5
Molecular Weight351.23 g/mol
Exact Mass351.04
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C13H7F2N5O5/c14-13(15)24-9-2-6-7(3-10(9)25-13)18-12(17-6)19-11(21)8-1-5(4-16-8)20(22)23/h1-4,16H,(H2,17,18,19,21)
InChIKeyMJOVNJPQYZSALW-UHFFFAOYSA-N
XLogP2.37
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide (CID 72720715) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is MJOVNJPQYZSALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N5O5/c14-13(15)24-9-2-6-7(3-10(9)25-13)18-12(17-6)19-11(21)8-1-5(4-16-8)20(22)23/h1-4,16H,(H2,17,18,19,21).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 351.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 72720715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).