(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one

C14H13N3O3 — CID 102582286

IUPAC(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccccc1)c1cnccn1
InChIInChI=1S/C14H13N3O3/c18-14(13-9-15-6-7-16-13)8-12(10-17(19)20)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2/t12-/m0/s1
InChIKeyUWLSOLIKNKUWEO-LBPRGKRZSA-N
MW271.28 g/mol
LogP2.11
Rot. Bonds6

About (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one

(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one (PubChem CID 102582286) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
PubChem CID102582286
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
SMILESO=C(C[C@@H](C[N+](=O)[O-])c1ccccc1)c1cnccn1
InChIInChI=1S/C14H13N3O3/c18-14(13-9-15-6-7-16-13)8-12(10-17(19)20)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2/t12-/m0/s1
InChIKeyUWLSOLIKNKUWEO-LBPRGKRZSA-N
XLogP2.11
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
CID 71614375
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
CID 132851496
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
2-phenyl-1-pyrazin-2-ylbutan-1-one
CID 114973044
(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349
3-benzyl-1-pyrazin-2-ylpentane-1,4-dione
CID 147169443
trimethyl-(3-nitro-2-phenylpropyl)silane
CID 15526873

Frequently Asked Questions

What is the IUPAC name of (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one?
The IUPAC name of (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one (CID 102582286) is (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one.
What is the SMILES notation for (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one?
The canonical SMILES for (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one is O=C(C[C@@H](C[N+](=O)[O-])c1ccccc1)c1cnccn1.
What is the InChIKey of (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one?
The InChIKey is UWLSOLIKNKUWEO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-14(13-9-15-6-7-16-13)8-12(10-17(19)20)11-4-2-1-3-5-11/h1-7,9,12H,8,10H2/t12-/m0/s1.
What are the key properties of (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one?
(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one has a molecular weight of 271.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one is sourced from PubChem (CID 102582286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).