N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline

C12H12BrN — CID 156868377

IUPACN-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline
SMILESC=C(Br)/C=C\C(=C)Nc1ccccc1
InChIInChI=1S/C12H12BrN/c1-10(13)8-9-11(2)14-12-6-4-3-5-7-12/h3-9,14H,1-2H2/b9-8-
InChIKeyGRNZAILEQXBUEA-HJWRWDBZSA-N
MW250.14 g/mol
LogP4.08
Rot. Bonds4

About N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline

N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline (PubChem CID 156868377) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline.

Molecular Properties

Compound NameN-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline
PubChem CID156868377
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC NameN-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline
SMILESC=C(Br)/C=C\C(=C)Nc1ccccc1
InChIInChI=1S/C12H12BrN/c1-10(13)8-9-11(2)14-12-6-4-3-5-7-12/h3-9,14H,1-2H2/b9-8-
InChIKeyGRNZAILEQXBUEA-HJWRWDBZSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N'-diphenylethene-1,1-diamine
CID 18406310
N-(1,2-dibromoethenyl)aniline
CID 173162967
N-[(3Z)-penta-1,3-dien-2-yl]-4-phenylaniline
CID 144591931
N-[(3E)-4-phenylpenta-1,3-dien-2-yl]aniline
CID 167145828
acetyl bromide;N-phenylacetamide
CID 175285562
2-anilino-N-phenylprop-2-enamide
CID 20522355
1-N',1-N'-dimethyl-1-N-phenylethene-1,1-diamine
CID 131994247
N-(3,3-dimethylbut-1-en-2-yl)aniline
CID 102590212
N-(3-methylbut-1-en-2-yl)aniline
CID 135251792
(E)-3-hydroxy-N-phenylprop-2-enethioamide
CID 137263718
N-(2-bromoprop-2-enyl)aniline;hydrochloride
CID 45127902
3-formyl-N-phenylbut-3-enamide
CID 12974966

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline?
The IUPAC name of N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline (CID 156868377) is N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline.
What is the SMILES notation for N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline?
The canonical SMILES for N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline is C=C(Br)/C=C\C(=C)Nc1ccccc1.
What is the InChIKey of N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline?
The InChIKey is GRNZAILEQXBUEA-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H12BrN/c1-10(13)8-9-11(2)14-12-6-4-3-5-7-12/h3-9,14H,1-2H2/b9-8-.
What are the key properties of N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline?
N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline has a molecular weight of 250.14 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]aniline is sourced from PubChem (CID 156868377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).