4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide

C12H9F2N3O3 — CID 106384628

IUPAC4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESO=C(NCc1cc[nH]c1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F2N3O3/c13-9-3-8(11(17(19)20)4-10(9)14)12(18)16-6-7-1-2-15-5-7/h1-5,15H,6H2,(H,16,18)
InChIKeyVWPAKDSGJDRKLA-UHFFFAOYSA-N
MW281.22 g/mol
LogP2.13
Rot. Bonds4

About 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide

4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide (PubChem CID 106384628) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
PubChem CID106384628
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESO=C(NCc1cc[nH]c1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9F2N3O3/c13-9-3-8(11(17(19)20)4-10(9)14)12(18)16-6-7-1-2-15-5-7/h1-5,15H,6H2,(H,16,18)
InChIKeyVWPAKDSGJDRKLA-UHFFFAOYSA-N
XLogP2.13
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 114182114
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 63247819
2-methoxy-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385156
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
4-chloro-2-methyl-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385485
3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
CID 66410058
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide?
The IUPAC name of 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide (CID 106384628) is 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide.
What is the SMILES notation for 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide?
The canonical SMILES for 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide is O=C(NCc1cc[nH]c1)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide?
The InChIKey is VWPAKDSGJDRKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c13-9-3-8(11(17(19)20)4-10(9)14)12(18)16-6-7-1-2-15-5-7/h1-5,15H,6H2,(H,16,18).
What are the key properties of 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide?
4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide has a molecular weight of 281.22 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide is sourced from PubChem (CID 106384628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).