2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene

C11H13NO4 — CID 87647000

IUPAC2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
SMILESC=CC(c1ccc(OC)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-4-10(12(13)14)9-6-5-8(15-2)7-11(9)16-3/h4-7,10H,1H2,2-3H3
InChIKeyDFYTYFYAECUCLP-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.21
Rot. Bonds5

About 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene

2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene (PubChem CID 87647000) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene.

Molecular Properties

Compound Name2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
PubChem CID87647000
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
SMILESC=CC(c1ccc(OC)cc1OC)[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-4-10(12(13)14)9-6-5-8(15-2)7-11(9)16-3/h4-7,10H,1H2,2-3H3
InChIKeyDFYTYFYAECUCLP-UHFFFAOYSA-N
XLogP2.21
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2,4-dimethoxyphenyl)propanedial
CID 98587471
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
(1S)-1-(2,4-dimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201072
N-[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
CID 139017490
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
1-(2,4-dimethoxyphenyl)ethanethiol
CID 43124104
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
(2,4-dimethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193845

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene?
The IUPAC name of 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene (CID 87647000) is 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene.
What is the SMILES notation for 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene?
The canonical SMILES for 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene is C=CC(c1ccc(OC)cc1OC)[N+](=O)[O-].
What is the InChIKey of 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene?
The InChIKey is DFYTYFYAECUCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-10(12(13)14)9-6-5-8(15-2)7-11(9)16-3/h4-7,10H,1H2,2-3H3.
What are the key properties of 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene?
2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene has a molecular weight of 223.23 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 2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene is sourced from PubChem (CID 87647000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).