[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate

C17H15NO5 — CID 158109054

IUPAC[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Cc1ccc(C[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c1-12(19)23-17-5-3-2-4-15(17)16(20)10-13-6-8-14(9-7-13)11-18(21)22/h2-9H,10-11H2,1H3
InChIKeyZMHDZUHNFVAVNA-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.81
Rot. Bonds6

About [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate

[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate (PubChem CID 158109054) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate
PubChem CID158109054
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Cc1ccc(C[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c1-12(19)23-17-5-3-2-4-15(17)16(20)10-13-6-8-14(9-7-13)11-18(21)22/h2-9H,10-11H2,1H3
InChIKeyZMHDZUHNFVAVNA-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.81
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
CID 157185999
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate
CID 162178335
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
2-[4-[2-(2-methoxyphenyl)-2-oxoethyl]phenyl]acetic acid
CID 158147821
2-(4-bromophenyl)-1-(2-ethoxyphenyl)ethanone
CID 61056257
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
methanol;nitromethylbenzene
CID 175133147
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate?
The IUPAC name of [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate (CID 158109054) is [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate.
What is the SMILES notation for [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate?
The canonical SMILES for [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Cc1ccc(C[N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate?
The InChIKey is ZMHDZUHNFVAVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-12(19)23-17-5-3-2-4-15(17)16(20)10-13-6-8-14(9-7-13)11-18(21)22/h2-9H,10-11H2,1H3.
What are the key properties of [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate?
[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate has a molecular weight of 313.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate is sourced from PubChem (CID 158109054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).