(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

C17H14BrN3O2 — CID 108855430

IUPAC(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Br)C(=O)Nc1ccccc1O
InChIInChI=1S/C17H14BrN3O2/c18-14-6-2-1-5-12(14)10-20-11-13(9-19)17(23)21-15-7-3-4-8-16(15)22/h1-8,11,20,22H,10H2,(H,21,23)/b13-11-
InChIKeyHKRMOQVBODBBSC-QBFSEMIESA-N
MW372.22 g/mol
LogP3.29
Rot. Bonds5

About (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 108855430) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID108855430
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Br)C(=O)Nc1ccccc1O
InChIInChI=1S/C17H14BrN3O2/c18-14-6-2-1-5-12(14)10-20-11-13(9-19)17(23)21-15-7-3-4-8-16(15)22/h1-8,11,20,22H,10H2,(H,21,23)/b13-11-
InChIKeyHKRMOQVBODBBSC-QBFSEMIESA-N
XLogP3.29
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855365
(Z)-3-(benzylamino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855171
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
(Z)-N-(4-acetylphenyl)-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856549
(Z)-3-[(2-bromophenyl)methylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860604
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820853
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855349
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855164
(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 108834620
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (CID 108855430) is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is N#C/C(=C/NCc1ccccc1Br)C(=O)Nc1ccccc1O.
What is the InChIKey of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is HKRMOQVBODBBSC-QBFSEMIESA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-14-6-2-1-5-12(14)10-20-11-13(9-19)17(23)21-15-7-3-4-8-16(15)22/h1-8,11,20,22H,10H2,(H,21,23)/b13-11-.
What are the key properties of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 372.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).