(Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one

C10H11BrN2O — CID 100953946

IUPAC(Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one
SMILESCC(=O)/C(Br)=C/Nc1ccccc1N
InChIInChI=1S/C10H11BrN2O/c1-7(14)8(11)6-13-10-5-3-2-4-9(10)12/h2-6,13H,12H2,1H3/b8-6-
InChIKeyFICQQUJRINRCCM-VURMDHGXSA-N
MW255.12 g/mol
LogP2.51
Rot. Bonds3

About (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one

(Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one (PubChem CID 100953946) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one
PubChem CID100953946
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name(Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one
SMILESCC(=O)/C(Br)=C/Nc1ccccc1N
InChIInChI=1S/C10H11BrN2O/c1-7(14)8(11)6-13-10-5-3-2-4-9(10)12/h2-6,13H,12H2,1H3/b8-6-
InChIKeyFICQQUJRINRCCM-VURMDHGXSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one?
The IUPAC name of (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one (CID 100953946) is (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one?
The canonical SMILES for (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one is CC(=O)/C(Br)=C/Nc1ccccc1N.
What is the InChIKey of (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one?
The InChIKey is FICQQUJRINRCCM-VURMDHGXSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-7(14)8(11)6-13-10-5-3-2-4-9(10)12/h2-6,13H,12H2,1H3/b8-6-.
What are the key properties of (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one?
(Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one has a molecular weight of 255.12 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one is sourced from PubChem (CID 100953946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).