1-(3-nitrophenyl)prop-1-en-2-yl acetate

C11H11NO4 — CID 131853460

IUPAC1-(3-nitrophenyl)prop-1-en-2-yl acetate
SMILESCC(=O)OC(C)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-8(16-9(2)13)6-10-4-3-5-11(7-10)12(14)15/h3-7H,1-2H3
InChIKeyMJIYYGZGSCYJPG-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.52
Rot. Bonds3

About 1-(3-nitrophenyl)prop-1-en-2-yl acetate

1-(3-nitrophenyl)prop-1-en-2-yl acetate (PubChem CID 131853460) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 1-(3-nitrophenyl)prop-1-en-2-yl acetate.

Molecular Properties

Compound Name1-(3-nitrophenyl)prop-1-en-2-yl acetate
PubChem CID131853460
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name1-(3-nitrophenyl)prop-1-en-2-yl acetate
SMILESCC(=O)OC(C)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-8(16-9(2)13)6-10-4-3-5-11(7-10)12(14)15/h3-7H,1-2H3
InChIKeyMJIYYGZGSCYJPG-UHFFFAOYSA-N
XLogP2.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol
CID 173438756
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
CID 67915467
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
acetyl acetate;nitrobenzene
CID 172833883
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)prop-1-en-2-yl acetate?
The IUPAC name of 1-(3-nitrophenyl)prop-1-en-2-yl acetate (CID 131853460) is 1-(3-nitrophenyl)prop-1-en-2-yl acetate.
What is the SMILES notation for 1-(3-nitrophenyl)prop-1-en-2-yl acetate?
The canonical SMILES for 1-(3-nitrophenyl)prop-1-en-2-yl acetate is CC(=O)OC(C)=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)prop-1-en-2-yl acetate?
The InChIKey is MJIYYGZGSCYJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(16-9(2)13)6-10-4-3-5-11(7-10)12(14)15/h3-7H,1-2H3.
What are the key properties of 1-(3-nitrophenyl)prop-1-en-2-yl acetate?
1-(3-nitrophenyl)prop-1-en-2-yl acetate has a molecular weight of 221.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)prop-1-en-2-yl acetate is sourced from PubChem (CID 131853460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).