benzyl 3-nitropropanoate

C10H11NO4 — CID 22960472

IUPACbenzyl 3-nitropropanoate
SMILESO=C(CC[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C10H11NO4/c12-10(6-7-11(13)14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyVOJBIHDFMPIDGS-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.40
Rot. Bonds5

About benzyl 3-nitropropanoate

benzyl 3-nitropropanoate (PubChem CID 22960472) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is benzyl 3-nitropropanoate.

Molecular Properties

Compound Namebenzyl 3-nitropropanoate
PubChem CID22960472
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namebenzyl 3-nitropropanoate
SMILESO=C(CC[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C10H11NO4/c12-10(6-7-11(13)14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyVOJBIHDFMPIDGS-UHFFFAOYSA-N
XLogP1.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.40
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

2-nitroethyl 3-phenylpropanoate
CID 102215947
dibenzyl 4-oxoheptanedioate
CID 14639376
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
benzyl 4-phenylbutanoate
CID 11961623
CID 173397882
CID 173397882
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 5-hydroxypentanoate
CID 19788674

Frequently Asked Questions

What is the IUPAC name of benzyl 3-nitropropanoate?
The IUPAC name of benzyl 3-nitropropanoate (CID 22960472) is benzyl 3-nitropropanoate.
What is the SMILES notation for benzyl 3-nitropropanoate?
The canonical SMILES for benzyl 3-nitropropanoate is O=C(CC[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl 3-nitropropanoate?
The InChIKey is VOJBIHDFMPIDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-10(6-7-11(13)14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of benzyl 3-nitropropanoate?
benzyl 3-nitropropanoate has a molecular weight of 209.20 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-nitropropanoate is sourced from PubChem (CID 22960472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).