(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

C13H11BrN2O2 — CID 54688404

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Br)cc1)=C(/O)C1CC1
InChIInChI=1S/C13H11BrN2O2/c14-9-3-5-10(6-4-9)16-13(18)11(7-15)12(17)8-1-2-8/h3-6,8,17H,1-2H2,(H,16,18)/b12-11-
InChIKeyHNHLIPRCJMBPEN-QXMHVHEDSA-N
MW307.15 g/mol
LogP3.13
Rot. Bonds3

About (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (PubChem CID 54688404) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
PubChem CID54688404
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Br)cc1)=C(/O)C1CC1
InChIInChI=1S/C13H11BrN2O2/c14-9-3-5-10(6-4-9)16-13(18)11(7-15)12(17)8-1-2-8/h3-6,8,17H,1-2H2,(H,16,18)/b12-11-
InChIKeyHNHLIPRCJMBPEN-QXMHVHEDSA-N
XLogP3.13
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
(Z)-2-cyano-3-hydroxy-3-(oxolan-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54710486
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 54698857
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetradeuteriocyclopropyl)prop-2-enamide
CID 169442836
(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
CID 11510800
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-methylpiperidin-1-yl)prop-2-enamide
CID 108815849
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
N-(4-bromophenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 26913884
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (CID 54688404) is (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is N#C/C(C(=O)Nc1ccc(Br)cc1)=C(/O)C1CC1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The InChIKey is HNHLIPRCJMBPEN-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-9-3-5-10(6-4-9)16-13(18)11(7-15)12(17)8-1-2-8/h3-6,8,17H,1-2H2,(H,16,18)/b12-11-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide has a molecular weight of 307.15 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is sourced from PubChem (CID 54688404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).