(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride

C9H5BrClNO3 — CID 91687058

IUPAC(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5BrClNO3/c10-7-3-1-6(2-4-9(11)13)5-8(7)12(14)15/h1-5H/b4-2+
InChIKeyQXBHUELUSPURCG-DUXPYHPUSA-N
MW290.50 g/mol
LogP3.14
Rot. Bonds3

About (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride

(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride (PubChem CID 91687058) has the molecular formula C9H5BrClNO3 and a molecular weight of 290.50 g/mol. Its IUPAC name is (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
PubChem CID91687058
Molecular FormulaC9H5BrClNO3
Molecular Weight290.50 g/mol
Exact Mass288.91
IUPAC Name(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5BrClNO3/c10-7-3-1-6(2-4-9(11)13)5-8(7)12(14)15/h1-5H/b4-2+
InChIKeyQXBHUELUSPURCG-DUXPYHPUSA-N
XLogP3.14
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

4-bromo-3-nitrobenzaldehyde
CID 808792
(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 1381191
1-bromo-4-(3-bromo-2-methylprop-1-enyl)-2-nitrobenzene
CID 79322182
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476
1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 79334466
N-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]acetamide
CID 3598154
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
1-bromo-4-chloro-2-nitrobenzene
CID 2794904

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride (CID 91687058) is (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride?
The InChIKey is QXBHUELUSPURCG-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H5BrClNO3/c10-7-3-1-6(2-4-9(11)13)5-8(7)12(14)15/h1-5H/b4-2+.
What are the key properties of (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride?
(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride has a molecular weight of 290.50 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride is sourced from PubChem (CID 91687058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).