[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate

C12H13NO5 — CID 4223737

IUPAC[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
SMILESCOc1cc(C=C(C)[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C12H13NO5/c1-8(13(15)16)6-10-4-5-11(18-9(2)14)12(7-10)17-3/h4-7H,1-3H3
InChIKeyHPMWHVMOQPAIKM-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.26
Rot. Bonds4

About [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate

[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate (PubChem CID 4223737) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
PubChem CID4223737
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
SMILESCOc1cc(C=C(C)[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C12H13NO5/c1-8(13(15)16)6-10-4-5-11(18-9(2)14)12(7-10)17-3/h4-7H,1-3H3
InChIKeyHPMWHVMOQPAIKM-UHFFFAOYSA-N
XLogP2.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.26
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-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
CID 14862526
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[4-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]-2-methoxyphenyl] acetate
CID 11264939
[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
CID 13436227
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050
1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 12005127
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate?
The IUPAC name of [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate (CID 4223737) is [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate?
The canonical SMILES for [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate is COc1cc(C=C(C)[N+](=O)[O-])ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate?
The InChIKey is HPMWHVMOQPAIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(13(15)16)6-10-4-5-11(18-9(2)14)12(7-10)17-3/h4-7H,1-3H3.
What are the key properties of [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate?
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate has a molecular weight of 251.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate is sourced from PubChem (CID 4223737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).