phenyl 3-nitropent-4-enoate

C11H11NO4 — CID 121272529

IUPACphenyl 3-nitropent-4-enoate
SMILESC=CC(CC(=O)Oc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-9(12(14)15)8-11(13)16-10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyXLNJSVVJSOWGHS-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.81
Rot. Bonds5

About phenyl 3-nitropent-4-enoate

phenyl 3-nitropent-4-enoate (PubChem CID 121272529) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is phenyl 3-nitropent-4-enoate.

Molecular Properties

Compound Namephenyl 3-nitropent-4-enoate
PubChem CID121272529
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namephenyl 3-nitropent-4-enoate
SMILESC=CC(CC(=O)Oc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-2-9(12(14)15)8-11(13)16-10-6-4-3-5-7-10/h2-7,9H,1,8H2
InChIKeyXLNJSVVJSOWGHS-UHFFFAOYSA-N
XLogP1.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (3R)-3-[dimethyl(phenyl)silyl]pent-4-enoate
CID 71712406
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
phenyl 3-hydroxybutanoate
CID 15128113
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
phenyl 4-nitrohexanoate
CID 174696245
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 4,4,4-trichloro-3-hydroxybutanoate
CID 4027551
phenyl (Z)-4-nitropent-2-enoate
CID 174729096
phenyl 3-hydroxyheptanoate
CID 174418768
phenyl butanoate
CID 20354
1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
CID 151237317
phenyl 2-oxopent-4-enoate
CID 68552503

Frequently Asked Questions

What is the IUPAC name of phenyl 3-nitropent-4-enoate?
The IUPAC name of phenyl 3-nitropent-4-enoate (CID 121272529) is phenyl 3-nitropent-4-enoate.
What is the SMILES notation for phenyl 3-nitropent-4-enoate?
The canonical SMILES for phenyl 3-nitropent-4-enoate is C=CC(CC(=O)Oc1ccccc1)[N+](=O)[O-].
What is the InChIKey of phenyl 3-nitropent-4-enoate?
The InChIKey is XLNJSVVJSOWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-9(12(14)15)8-11(13)16-10-6-4-3-5-7-10/h2-7,9H,1,8H2.
What are the key properties of phenyl 3-nitropent-4-enoate?
phenyl 3-nitropent-4-enoate has a molecular weight of 221.21 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-nitropent-4-enoate is sourced from PubChem (CID 121272529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).