1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene

C11H12N2O5 — CID 101110358

IUPAC1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C/c1cccc(OC)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-3-9(12(14)15)7-8-5-4-6-10(18-2)11(8)13(16)17/h4-7H,3H2,1-2H3/b9-7-
InChIKeyCXQKWTWEUXCTTM-CLFYSBASSA-N
MW252.23 g/mol
LogP2.63
Rot. Bonds5

About 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene

1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene (PubChem CID 101110358) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
PubChem CID101110358
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
SMILESCC/C(=C/c1cccc(OC)c1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-3-9(12(14)15)7-8-5-4-6-10(18-2)11(8)13(16)17/h4-7H,3H2,1-2H3/b9-7-
InChIKeyCXQKWTWEUXCTTM-CLFYSBASSA-N
XLogP2.63
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.63
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'}

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Related Compounds

1-ethoxy-2-methoxy-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016783
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
3,6-dimethoxy-2-(2-nitrobut-1-enyl)pyridine
CID 170310369
ethyl (Z)-3-(3-butoxy-2-nitrophenyl)-2-hydroxyprop-2-enoate
CID 70969404
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
1-[(Z)-2-chloro-2-nitroethenyl]-2-methoxybenzene
CID 15396657
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
N,N-diethyl-2-(3-methoxy-2-nitrophenoxy)ethanamine
CID 142721434
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene (CID 101110358) is 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene is CC/C(=C/c1cccc(OC)c1[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene?
The InChIKey is CXQKWTWEUXCTTM-CLFYSBASSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-3-9(12(14)15)7-8-5-4-6-10(18-2)11(8)13(16)17/h4-7H,3H2,1-2H3/b9-7-.
What are the key properties of 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene?
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene has a molecular weight of 252.23 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 101110358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).