[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone

C17H10F2N2O3 — CID 90645743

IUPAC[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1c[nH]cc1-c1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H10F2N2O3/c18-14-6-5-10(7-15(14)19)12-8-20-9-13(12)17(22)11-3-1-2-4-16(11)21(23)24/h1-9,20H
InChIKeyLXKDWIHRSXXCNY-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.10
Rot. Bonds4

About [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone

[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone (PubChem CID 90645743) has the molecular formula C17H10F2N2O3 and a molecular weight of 328.27 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone
PubChem CID90645743
Molecular FormulaC17H10F2N2O3
Molecular Weight328.27 g/mol
Exact Mass328.07
IUPAC Name[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1c[nH]cc1-c1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H10F2N2O3/c18-14-6-5-10(7-15(14)19)12-8-20-9-13(12)17(22)11-3-1-2-4-16(11)21(23)24/h1-9,20H
InChIKeyLXKDWIHRSXXCNY-UHFFFAOYSA-N
XLogP4.10
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-amino-5-chlorophenyl)-(2-nitrophenyl)methanone
CID 15908933
(5-fluoro-2-hydroxyphenyl)-(2-nitrophenyl)methanone
CID 71386459
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
benzene;2-nitrobenzoic acid
CID 19891435
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
[4-(3-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]-(4-chlorophenyl)methanone
CID 102498223
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone (CID 90645743) is [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone is O=C(c1c[nH]cc1-c1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone?
The InChIKey is LXKDWIHRSXXCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O3/c18-14-6-5-10(7-15(14)19)12-8-20-9-13(12)17(22)11-3-1-2-4-16(11)21(23)24/h1-9,20H.
What are the key properties of [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone?
[4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone has a molecular weight of 328.27 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)-1H-pyrrol-3-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 90645743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).