nitro 2,3-dioxo-4-phenylbutanoate

C10H7NO6 — CID 174507409

IUPACnitro 2,3-dioxo-4-phenylbutanoate
SMILESO=C(Cc1ccccc1)C(=O)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-8(6-7-4-2-1-3-5-7)9(13)10(14)17-11(15)16/h1-5H,6H2
InChIKeyNBGSYIOKDAJIIK-UHFFFAOYSA-N
MW237.17 g/mol
LogP0.10
Rot. Bonds5

About nitro 2,3-dioxo-4-phenylbutanoate

nitro 2,3-dioxo-4-phenylbutanoate (PubChem CID 174507409) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is nitro 2,3-dioxo-4-phenylbutanoate.

Molecular Properties

Compound Namenitro 2,3-dioxo-4-phenylbutanoate
PubChem CID174507409
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Namenitro 2,3-dioxo-4-phenylbutanoate
SMILESO=C(Cc1ccccc1)C(=O)C(=O)O[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-8(6-7-4-2-1-3-5-7)9(13)10(14)17-11(15)16/h1-5H,6H2
InChIKeyNBGSYIOKDAJIIK-UHFFFAOYSA-N
XLogP0.10
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 54202175
1-O-benzyl 2-O-nitro oxalate
CID 174376297
O-nitro 2-phenylethanethioate
CID 139654311
nitro 2-oxo-2-phenylacetate
CID 68906140
phenyl 2-oxo-3-phenylpropanoate
CID 57172801
1,6-diphenylhexane-1,2,3,4,5-pentone
CID 90108390
lithium 2-phenylacetate
CID 19205773
nitro (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 87646687
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
hydroxy-dioxido-(2-phenylacetyl)phosphanium
CID 136773120
1,3-diphenyl(213C)propan-2-one
CID 100945080

Frequently Asked Questions

What is the IUPAC name of nitro 2,3-dioxo-4-phenylbutanoate?
The IUPAC name of nitro 2,3-dioxo-4-phenylbutanoate (CID 174507409) is nitro 2,3-dioxo-4-phenylbutanoate.
What is the SMILES notation for nitro 2,3-dioxo-4-phenylbutanoate?
The canonical SMILES for nitro 2,3-dioxo-4-phenylbutanoate is O=C(Cc1ccccc1)C(=O)C(=O)O[N+](=O)[O-].
What is the InChIKey of nitro 2,3-dioxo-4-phenylbutanoate?
The InChIKey is NBGSYIOKDAJIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-8(6-7-4-2-1-3-5-7)9(13)10(14)17-11(15)16/h1-5H,6H2.
What are the key properties of nitro 2,3-dioxo-4-phenylbutanoate?
nitro 2,3-dioxo-4-phenylbutanoate has a molecular weight of 237.17 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2,3-dioxo-4-phenylbutanoate is sourced from PubChem (CID 174507409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).