2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol

C11H12BrNO4 — CID 868570

IUPAC2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
SMILESCCC(=Cc1cc(Br)c(O)c(OC)c1)[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-3-8(13(15)16)4-7-5-9(12)11(14)10(6-7)17-2/h4-6,14H,3H2,1-2H3
InChIKeyUYTHSMBDWJZUKQ-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.19
Rot. Bonds4

About 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol

2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol (PubChem CID 868570) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
PubChem CID868570
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
SMILESCCC(=Cc1cc(Br)c(O)c(OC)c1)[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-3-8(13(15)16)4-7-5-9(12)11(14)10(6-7)17-2/h4-6,14H,3H2,1-2H3
InChIKeyUYTHSMBDWJZUKQ-UHFFFAOYSA-N
XLogP3.19
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
1,4-dimethoxy-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016919
3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
CID 79331501
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
3,6-dimethoxy-2-(2-nitrobut-1-enyl)pyridine
CID 170310369
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174
[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
CID 54447200
1,3-dibromo-2-ethoxy-5-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996040

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol?
The IUPAC name of 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol (CID 868570) is 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol is CCC(=Cc1cc(Br)c(O)c(OC)c1)[N+](=O)[O-].
What is the InChIKey of 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol?
The InChIKey is UYTHSMBDWJZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-3-8(13(15)16)4-7-5-9(12)11(14)10(6-7)17-2/h4-6,14H,3H2,1-2H3.
What are the key properties of 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol?
2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol has a molecular weight of 302.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol is sourced from PubChem (CID 868570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).