4-(2-methoxy-6-nitrophenyl)but-3-enal

C11H11NO4 — CID 170482533

IUPAC4-(2-methoxy-6-nitrophenyl)but-3-enal
SMILESCOc1cccc([N+](=O)[O-])c1C=CCC=O
InChIInChI=1S/C11H11NO4/c1-16-11-7-4-6-10(12(14)15)9(11)5-2-3-8-13/h2,4-8H,3H2,1H3
InChIKeyYGURXSJNPZWTQX-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.21
Rot. Bonds5

About 4-(2-methoxy-6-nitrophenyl)but-3-enal

4-(2-methoxy-6-nitrophenyl)but-3-enal (PubChem CID 170482533) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-(2-methoxy-6-nitrophenyl)but-3-enal.

Molecular Properties

Compound Name4-(2-methoxy-6-nitrophenyl)but-3-enal
PubChem CID170482533
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name4-(2-methoxy-6-nitrophenyl)but-3-enal
SMILESCOc1cccc([N+](=O)[O-])c1C=CCC=O
InChIInChI=1S/C11H11NO4/c1-16-11-7-4-6-10(12(14)15)9(11)5-2-3-8-13/h2,4-8H,3H2,1H3
InChIKeyYGURXSJNPZWTQX-UHFFFAOYSA-N
XLogP2.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
CID 170499814
4-(2-methyl-6-nitrophenyl)but-3-enal
CID 170482299
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457896
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909
2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
CID 88827921
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743
CID 160738129
CID 160738129
2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
(E)-2-[2-(difluoromethoxy)-6-nitrophenyl]-N,N-dimethylethenamine
CID 88921202
1-methoxy-3-nitro-2-(1,1,2,2,2-pentafluoroethyl)benzene
CID 99770396

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-6-nitrophenyl)but-3-enal?
The IUPAC name of 4-(2-methoxy-6-nitrophenyl)but-3-enal (CID 170482533) is 4-(2-methoxy-6-nitrophenyl)but-3-enal.
What is the SMILES notation for 4-(2-methoxy-6-nitrophenyl)but-3-enal?
The canonical SMILES for 4-(2-methoxy-6-nitrophenyl)but-3-enal is COc1cccc([N+](=O)[O-])c1C=CCC=O.
What is the InChIKey of 4-(2-methoxy-6-nitrophenyl)but-3-enal?
The InChIKey is YGURXSJNPZWTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-11-7-4-6-10(12(14)15)9(11)5-2-3-8-13/h2,4-8H,3H2,1H3.
What are the key properties of 4-(2-methoxy-6-nitrophenyl)but-3-enal?
4-(2-methoxy-6-nitrophenyl)but-3-enal has a molecular weight of 221.21 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-6-nitrophenyl)but-3-enal is sourced from PubChem (CID 170482533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).