nitro 2-phenylbutanoate

C10H11NO4 — CID 69413805

IUPACnitro 2-phenylbutanoate
SMILESCCC(C(=O)O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO4/c1-2-9(10(12)15-11(13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyWHFASZVZTPROBB-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.92
Rot. Bonds4

About nitro 2-phenylbutanoate

nitro 2-phenylbutanoate (PubChem CID 69413805) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is nitro 2-phenylbutanoate.

Molecular Properties

Compound Namenitro 2-phenylbutanoate
PubChem CID69413805
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namenitro 2-phenylbutanoate
SMILESCCC(C(=O)O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO4/c1-2-9(10(12)15-11(13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyWHFASZVZTPROBB-UHFFFAOYSA-N
XLogP1.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

amino 2-phenylbutanoate
CID 21430295
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
nitro (2R)-2-hydroxy-2-phenylacetate
CID 174469907
ethenyl 2-phenylbutanoate
CID 10932238
carbonochloridoyl 2-phenylbutanoate
CID 88710388
(2R)-2-phenylbutanamide
CID 139147476
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
2-methylbutyl 2-phenylbutanoate
CID 129279414
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
(E)-2,3-dinitro-4-phenylhex-2-enoic acid
CID 88709614

Frequently Asked Questions

What is the IUPAC name of nitro 2-phenylbutanoate?
The IUPAC name of nitro 2-phenylbutanoate (CID 69413805) is nitro 2-phenylbutanoate.
What is the SMILES notation for nitro 2-phenylbutanoate?
The canonical SMILES for nitro 2-phenylbutanoate is CCC(C(=O)O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of nitro 2-phenylbutanoate?
The InChIKey is WHFASZVZTPROBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-9(10(12)15-11(13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of nitro 2-phenylbutanoate?
nitro 2-phenylbutanoate has a molecular weight of 209.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-phenylbutanoate is sourced from PubChem (CID 69413805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).