(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one

C10H8BrNO3 — CID 114385821

IUPAC(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO3/c1-7(13)2-3-8-4-5-9(11)6-10(8)12(14)15/h2-6H,1H3/b3-2+
InChIKeyMSRYTJYUUFYDCW-NSCUHMNNSA-N
MW270.08 g/mol
LogP2.96
Rot. Bonds3

About (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one

(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one (PubChem CID 114385821) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
PubChem CID114385821
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO3/c1-7(13)2-3-8-4-5-9(11)6-10(8)12(14)15/h2-6H,1H3/b3-2+
InChIKeyMSRYTJYUUFYDCW-NSCUHMNNSA-N
XLogP2.96
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(Z)-3-(4-bromo-2-nitrophenyl)-2-methylprop-2-en-1-amine
CID 114385854
(NE)-N-[(4-bromo-2-nitrophenyl)methylidene]hydroxylamine
CID 114385733
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
CID 114385835
4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
CID 103092672

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one (CID 114385821) is (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one is CC(=O)/C=C/c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one?
The InChIKey is MSRYTJYUUFYDCW-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-7(13)2-3-8-4-5-9(11)6-10(8)12(14)15/h2-6H,1H3/b3-2+.
What are the key properties of (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one?
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one has a molecular weight of 270.08 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 114385821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).