2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide

C12H14BrIN2O — CID 114260277

IUPAC2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Nc1cc(Br)ccc1I
InChIInChI=1S/C12H14BrIN2O/c1-3-6-15-12(17)8(2)16-11-7-9(13)4-5-10(11)14/h3-5,7-8,16H,1,6H2,2H3,(H,15,17)
InChIKeySUUBPSSLZXURBJ-UHFFFAOYSA-N
MW409.07 g/mol
LogP3.16
Rot. Bonds5

About 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide

2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide (PubChem CID 114260277) has the molecular formula C12H14BrIN2O and a molecular weight of 409.07 g/mol. Its IUPAC name is 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide
PubChem CID114260277
Molecular FormulaC12H14BrIN2O
Molecular Weight409.07 g/mol
Exact Mass407.93
IUPAC Name2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Nc1cc(Br)ccc1I
InChIInChI=1S/C12H14BrIN2O/c1-3-6-15-12(17)8(2)16-11-7-9(13)4-5-10(11)14/h3-5,7-8,16H,1,6H2,2H3,(H,15,17)
InChIKeySUUBPSSLZXURBJ-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
CID 43087897
2-(4-bromoanilino)-N-prop-2-enylpropanamide
CID 43086744
2-(5-bromo-2-methylanilino)-N-(3-methylbutyl)propanamide
CID 43805994
2-(2-chloro-5-methylanilino)-N-prop-2-enylpropanamide
CID 107634612
2-(2-chloro-5-fluoroanilino)-N-prop-2-enylpropanamide
CID 107528240
2-[(4-bromophenyl)sulfonylamino]-N-prop-2-enylpropanamide
CID 4531040
1-(2,5-dibromophenyl)-3-prop-2-enylurea
CID 47033525
2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide
CID 43088798
2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide
CID 54955276
2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide
CID 43088899
(2R)-2-(4-ethylanilino)-N-prop-2-enylpropanamide
CID 28843279
2-[4-(ethylsulfonylamino)anilino]-N-prop-2-enylpropanamide
CID 47065396

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide?
The IUPAC name of 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide (CID 114260277) is 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Nc1cc(Br)ccc1I.
What is the InChIKey of 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide?
The InChIKey is SUUBPSSLZXURBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2O/c1-3-6-15-12(17)8(2)16-11-7-9(13)4-5-10(11)14/h3-5,7-8,16H,1,6H2,2H3,(H,15,17).
What are the key properties of 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide?
2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide has a molecular weight of 409.07 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-iodoanilino)-N-prop-2-enylpropanamide is sourced from PubChem (CID 114260277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).