(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid

C13H10BrN3O2 — CID 43364791

IUPAC(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
SMILESN#CCN(CC#N)c1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H10BrN3O2/c14-11-3-1-10(2-4-13(18)19)12(9-11)17(7-5-15)8-6-16/h1-4,9H,7-8H2,(H,18,19)/b4-2+
InChIKeyJKOKXHIDNNZMAW-DUXPYHPUSA-N
MW320.15 g/mol
LogP2.40
Rot. Bonds5

About (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid

(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid (PubChem CID 43364791) has the molecular formula C13H10BrN3O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
PubChem CID43364791
Molecular FormulaC13H10BrN3O2
Molecular Weight320.15 g/mol
Exact Mass319.00
IUPAC Name(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
SMILESN#CCN(CC#N)c1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H10BrN3O2/c14-11-3-1-10(2-4-13(18)19)12(9-11)17(7-5-15)8-6-16/h1-4,9H,7-8H2,(H,18,19)/b4-2+
InChIKeyJKOKXHIDNNZMAW-DUXPYHPUSA-N
XLogP2.40
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid (CID 43364791) is (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid is N#CCN(CC#N)c1cc(Br)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid?
The InChIKey is JKOKXHIDNNZMAW-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H10BrN3O2/c14-11-3-1-10(2-4-13(18)19)12(9-11)17(7-5-15)8-6-16/h1-4,9H,7-8H2,(H,18,19)/b4-2+.
What are the key properties of (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid?
(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid has a molecular weight of 320.15 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid is sourced from PubChem (CID 43364791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).