[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C17H11FN4O6 — CID 133301498

IUPAC[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN4O6/c1-20-7-6-19-17(20)16(23)10-2-4-14(12(8-10)21(24)25)28-15-5-3-11(18)9-13(15)22(26)27/h2-9H,1H3
InChIKeyLKUXCWRKXHVZBT-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.40
Rot. Bonds6

About [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 133301498) has the molecular formula C17H11FN4O6 and a molecular weight of 386.30 g/mol. Its IUPAC name is [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID133301498
Molecular FormulaC17H11FN4O6
Molecular Weight386.30 g/mol
Exact Mass386.07
IUPAC Name[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H11FN4O6/c1-20-7-6-19-17(20)16(23)10-2-4-14(12(8-10)21(24)25)28-15-5-3-11(18)9-13(15)22(26)27/h2-9H,1H3
InChIKeyLKUXCWRKXHVZBT-UHFFFAOYSA-N
XLogP3.40
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(1-methylimidazol-2-yl)-(3-nitro-4-quinoxalin-6-yloxyphenyl)methanone
CID 133406613
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
CID 133309573
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
6-(4-fluoro-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 62369990
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
[4-[4-(2-hydroxyethoxy)anilino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133310922
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 133301498) is [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)c1ccc(Oc2ccc(F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is LKUXCWRKXHVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O6/c1-20-7-6-19-17(20)16(23)10-2-4-14(12(8-10)21(24)25)28-15-5-3-11(18)9-13(15)22(26)27/h2-9H,1H3.
What are the key properties of [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 386.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 133301498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).