2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

C12H14BrNO3 — CID 115347703

IUPAC2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCOc1ccc(/C=C(/C(C)C)[N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(2)11(14(15)16)7-9-4-5-12(17-3)10(13)6-9/h4-8H,1-3H3/b11-7-
InChIKeyIWRYZPHXXDGXMU-XFFZJAGNSA-N
MW300.15 g/mol
LogP3.73
Rot. Bonds4

About 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (PubChem CID 115347703) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
PubChem CID115347703
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCOc1ccc(/C=C(/C(C)C)[N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(2)11(14(15)16)7-9-4-5-12(17-3)10(13)6-9/h4-8H,1-3H3/b11-7-
InChIKeyIWRYZPHXXDGXMU-XFFZJAGNSA-N
XLogP3.73
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.73
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

2-methoxy-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 114938188
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340521
4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347694
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 104823182
2-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene
CID 2952759
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
CID 116612395
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
CID 868570

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The IUPAC name of 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (CID 115347703) is 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is COc1ccc(/C=C(/C(C)C)[N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The InChIKey is IWRYZPHXXDGXMU-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(2)11(14(15)16)7-9-4-5-12(17-3)10(13)6-9/h4-8H,1-3H3/b11-7-.
What are the key properties of 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene has a molecular weight of 300.15 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 115347703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).