(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine

C10H11BrN2O3 — CID 103588700

IUPAC(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine
SMILESNC/C=C/COc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O3/c11-8-5-9(13(14)15)7-10(6-8)16-4-2-1-3-12/h1-2,5-7H,3-4,12H2/b2-1+
InChIKeyUVVSGZCCQAUGIN-OWOJBTEDSA-N
MW287.11 g/mol
LogP2.25
Rot. Bonds5

About (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine

(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine (PubChem CID 103588700) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine
PubChem CID103588700
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine
SMILESNC/C=C/COc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O3/c11-8-5-9(13(14)15)7-10(6-8)16-4-2-1-3-12/h1-2,5-7H,3-4,12H2/b2-1+
InChIKeyUVVSGZCCQAUGIN-OWOJBTEDSA-N
XLogP2.25
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.25
H-Bond Donors ≤ 51
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

1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 103588428
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103589022
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 66046792
[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
CID 103589250

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine?
The IUPAC name of (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine (CID 103588700) is (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine.
What is the SMILES notation for (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine?
The canonical SMILES for (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine is NC/C=C/COc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine?
The InChIKey is UVVSGZCCQAUGIN-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c11-8-5-9(13(14)15)7-10(6-8)16-4-2-1-3-12/h1-2,5-7H,3-4,12H2/b2-1+.
What are the key properties of (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine?
(E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine has a molecular weight of 287.11 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-5-nitrophenoxy)but-2-en-1-amine is sourced from PubChem (CID 103588700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).