1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene

C12H15NO3 — CID 59310601

IUPAC1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene
SMILESCC/C(=C\c1ccc([N+](=O)[O-])cc1)COC
InChIInChI=1S/C12H15NO3/c1-3-10(9-16-2)8-11-4-6-12(7-5-11)13(14)15/h4-8H,3,9H2,1-2H3/b10-8+
InChIKeyGDMQYOOEFVKGJH-CSKARUKUSA-N
MW221.26 g/mol
LogP3.03
Rot. Bonds5

About 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene

1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene (PubChem CID 59310601) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene
PubChem CID59310601
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene
SMILESCC/C(=C\c1ccc([N+](=O)[O-])cc1)COC
InChIInChI=1S/C12H15NO3/c1-3-10(9-16-2)8-11-4-6-12(7-5-11)13(14)15/h4-8H,3,9H2,1-2H3/b10-8+
InChIKeyGDMQYOOEFVKGJH-CSKARUKUSA-N
XLogP3.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
CID 122397611
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene?
The IUPAC name of 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene (CID 59310601) is 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene?
The canonical SMILES for 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene is CC/C(=C\c1ccc([N+](=O)[O-])cc1)COC.
What is the InChIKey of 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene?
The InChIKey is GDMQYOOEFVKGJH-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-10(9-16-2)8-11-4-6-12(7-5-11)13(14)15/h4-8H,3,9H2,1-2H3/b10-8+.
What are the key properties of 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene?
1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene has a molecular weight of 221.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(methoxymethyl)but-1-enyl]-4-nitrobenzene is sourced from PubChem (CID 59310601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).