N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide

C18H14BrN3O2 — CID 108922817

IUPACN-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc(NC(=O)/C=C/c2ccccc2Br)c1
InChIInChI=1S/C18H14BrN3O2/c19-16-7-2-1-4-13(16)8-9-17(23)21-14-5-3-6-15(12-14)22-18(24)10-11-20/h1-9,12H,10H2,(H,21,23)(H,22,24)/b9-8+
InChIKeyQHYGYMFBDJWDRZ-CMDGGOBGSA-N
MW384.23 g/mol
LogP3.95
Rot. Bonds5

About N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide

N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide (PubChem CID 108922817) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide
PubChem CID108922817
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC NameN-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc(NC(=O)/C=C/c2ccccc2Br)c1
InChIInChI=1S/C18H14BrN3O2/c19-16-7-2-1-4-13(16)8-9-17(23)21-14-5-3-6-15(12-14)22-18(24)10-11-20/h1-9,12H,10H2,(H,21,23)(H,22,24)/b9-8+
InChIKeyQHYGYMFBDJWDRZ-CMDGGOBGSA-N
XLogP3.95
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
2-cyano-N-[3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]phenyl]acetamide
CID 108922820
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072299
(Z)-3-(2-bromophenyl)-N-cyanoprop-2-enamide
CID 142584939
2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924171
(E)-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-(2-bromophenyl)prop-2-enamide
CID 24660268
2-cyano-N-(3-hydroxyphenyl)acetamide
CID 22099165
2-cyano-N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924167
2-cyano-N-[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]acetamide
CID 108922788
N-(3-cyanophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 681397

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide?
The IUPAC name of N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide (CID 108922817) is N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1cccc(NC(=O)/C=C/c2ccccc2Br)c1.
What is the InChIKey of N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide?
The InChIKey is QHYGYMFBDJWDRZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c19-16-7-2-1-4-13(16)8-9-17(23)21-14-5-3-6-15(12-14)22-18(24)10-11-20/h1-9,12H,10H2,(H,21,23)(H,22,24)/b9-8+.
What are the key properties of N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide?
N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide has a molecular weight of 384.23 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide is sourced from PubChem (CID 108922817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).