[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate

C16H13NO4 — CID 66627035

IUPAC[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-12(18)21-15-10-7-13(8-11-15)6-9-14-4-2-3-5-16(14)17(19)20/h2-11H,1H3
InChIKeyIPGWFNYYONDVAW-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.69
Rot. Bonds4

About [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate

[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate (PubChem CID 66627035) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
PubChem CID66627035
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4/c1-12(18)21-15-10-7-13(8-11-15)6-9-14-4-2-3-5-16(14)17(19)20/h2-11H,1H3
InChIKeyIPGWFNYYONDVAW-UHFFFAOYSA-N
XLogP3.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.69
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
N,N-dimethyl-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]phenoxy]propan-1-amine
CID 118960630
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
CID 69156209
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
[4-[(Z)-2-[2-(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 5364272
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate (CID 66627035) is [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(C=Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate?
The InChIKey is IPGWFNYYONDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-12(18)21-15-10-7-13(8-11-15)6-9-14-4-2-3-5-16(14)17(19)20/h2-11H,1H3.
What are the key properties of [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate?
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate has a molecular weight of 283.28 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 66627035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).