(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol

C9H8BrNO3 — CID 91679783

IUPAC(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=C/CO)c1
InChIInChI=1S/C9H8BrNO3/c10-8-4-7(2-1-3-12)5-9(6-8)11(13)14/h1-2,4-6,12H,3H2/b2-1+
InChIKeyFRJBUZYZJOMVIM-OWOJBTEDSA-N
MW258.07 g/mol
LogP2.36
Rot. Bonds3

About (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol

(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol (PubChem CID 91679783) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
PubChem CID91679783
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(/C=C/CO)c1
InChIInChI=1S/C9H8BrNO3/c10-8-4-7(2-1-3-12)5-9(6-8)11(13)14/h1-2,4-6,12H,3H2/b2-1+
InChIKeyFRJBUZYZJOMVIM-OWOJBTEDSA-N
XLogP2.36
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704
(Z)-3-(3-bromo-5-nitrophenyl)prop-2-enamide
CID 91679777
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
3-bromo-5-nitrobenzaldehyde;methoxymethane
CID 176928747
(E)-3-(3-bromo-5-nitrophenyl)-2-methylprop-2-enal
CID 91679781
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454398
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
CID 169453917

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol (CID 91679783) is (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol is O=[N+]([O-])c1cc(Br)cc(/C=C/CO)c1.
What is the InChIKey of (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol?
The InChIKey is FRJBUZYZJOMVIM-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-8-4-7(2-1-3-12)5-9(6-8)11(13)14/h1-2,4-6,12H,3H2/b2-1+.
What are the key properties of (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol?
(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol has a molecular weight of 258.07 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol is sourced from PubChem (CID 91679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).