(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide

C17H13BrIN3O — CID 108860220

IUPAC(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\Nc1ccccc1Br
InChIInChI=1S/C17H13BrIN3O/c1-11-8-13(19)6-7-15(11)22-17(23)12(9-20)10-21-16-5-3-2-4-14(16)18/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyFDRZEBFDVCFJBQ-BENRWUELSA-N
MW482.12 g/mol
LogP4.82
Rot. Bonds4

About (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860220) has the molecular formula C17H13BrIN3O and a molecular weight of 482.12 g/mol. Its IUPAC name is (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860220
Molecular FormulaC17H13BrIN3O
Molecular Weight482.12 g/mol
Exact Mass480.93
IUPAC Name(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\Nc1ccccc1Br
InChIInChI=1S/C17H13BrIN3O/c1-11-8-13(19)6-7-15(11)22-17(23)12(9-20)10-21-16-5-3-2-4-14(16)18/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyFDRZEBFDVCFJBQ-BENRWUELSA-N
XLogP4.82
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.12
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860210
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860220) is (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is Cc1cc(I)ccc1NC(=O)/C(C#N)=C\Nc1ccccc1Br.
What is the InChIKey of (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is FDRZEBFDVCFJBQ-BENRWUELSA-N. The full InChI is InChI=1S/C17H13BrIN3O/c1-11-8-13(19)6-7-15(11)22-17(23)12(9-20)10-21-16-5-3-2-4-14(16)18/h2-8,10,21H,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 482.12 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).