(Z)-3-(3-bromoanilino)-2-chloroprop-2-enal

C9H7BrClNO — CID 134105705

IUPAC(Z)-3-(3-bromoanilino)-2-chloroprop-2-enal
SMILESO=C/C(Cl)=C/Nc1cccc(Br)c1
InChIInChI=1S/C9H7BrClNO/c10-7-2-1-3-9(4-7)12-5-8(11)6-13/h1-6,12H/b8-5-
InChIKeyXFXDCIMGTNKNEH-YVMONPNESA-N
MW260.52 g/mol
LogP3.14
Rot. Bonds3

About (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal

(Z)-3-(3-bromoanilino)-2-chloroprop-2-enal (PubChem CID 134105705) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal.

Molecular Properties

Compound Name(Z)-3-(3-bromoanilino)-2-chloroprop-2-enal
PubChem CID134105705
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name(Z)-3-(3-bromoanilino)-2-chloroprop-2-enal
SMILESO=C/C(Cl)=C/Nc1cccc(Br)c1
InChIInChI=1S/C9H7BrClNO/c10-7-2-1-3-9(4-7)12-5-8(11)6-13/h1-6,12H/b8-5-
InChIKeyXFXDCIMGTNKNEH-YVMONPNESA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
N-(3-bromophenyl)-3,5-difluorobenzamide
CID 3660841
N,N'-bis(3-bromophenyl)methanimidamide
CID 525806
1-bromo-3-(sulfinatoamino)benzene
CID 57052176
3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
CID 4667950
5-[(3-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17252219
N-(3-bromophenyl)-4-chlorobut-2-enamide
CID 123887531
2-N,5-N-bis(3-bromophenyl)thiophene-2,5-dicarboxamide
CID 23881595
N'-(3-bromophenyl)-N-(3-fluorophenyl)oxamide
CID 108529598
1-(3-bromoanilino)-3-methylurea
CID 131019959

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal?
The IUPAC name of (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal (CID 134105705) is (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal.
What is the SMILES notation for (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal?
The canonical SMILES for (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal is O=C/C(Cl)=C/Nc1cccc(Br)c1.
What is the InChIKey of (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal?
The InChIKey is XFXDCIMGTNKNEH-YVMONPNESA-N. The full InChI is InChI=1S/C9H7BrClNO/c10-7-2-1-3-9(4-7)12-5-8(11)6-13/h1-6,12H/b8-5-.
What are the key properties of (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal?
(Z)-3-(3-bromoanilino)-2-chloroprop-2-enal has a molecular weight of 260.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromoanilino)-2-chloroprop-2-enal is sourced from PubChem (CID 134105705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).