(E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide

C19H16BrN3O4 — CID 6871440

IUPAC(E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C(Br)/C=C/c1ccccc1
InChIInChI=1S/C19H16BrN3O4/c20-17(9-6-13-4-2-1-3-5-13)22-23-18(24)11-21-19(25)14-7-8-15-16(10-14)27-12-26-15/h1-10H,11-12H2,(H,21,25)(H,23,24)/b9-6+,22-17-
InChIKeyGERVYRXINMJNEI-LZDZMTAZSA-N
MW430.26 g/mol
LogP2.68
Rot. Bonds6

About (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide

(E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide (PubChem CID 6871440) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide.

Molecular Properties

Compound Name(E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide
PubChem CID6871440
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name(E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C(Br)/C=C/c1ccccc1
InChIInChI=1S/C19H16BrN3O4/c20-17(9-6-13-4-2-1-3-5-13)22-23-18(24)11-21-19(25)14-7-8-15-16(10-14)27-12-26-15/h1-10H,11-12H2,(H,21,25)(H,23,24)/b9-6+,22-17-
InChIKeyGERVYRXINMJNEI-LZDZMTAZSA-N
XLogP2.68
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide?
The IUPAC name of (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide (CID 6871440) is (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide.
What is the SMILES notation for (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide?
The canonical SMILES for (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide is O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C(Br)/C=C/c1ccccc1.
What is the InChIKey of (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide?
The InChIKey is GERVYRXINMJNEI-LZDZMTAZSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c20-17(9-6-13-4-2-1-3-5-13)22-23-18(24)11-21-19(25)14-7-8-15-16(10-14)27-12-26-15/h1-10H,11-12H2,(H,21,25)(H,23,24)/b9-6+,22-17-.
What are the key properties of (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide?
(E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide has a molecular weight of 430.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1Z)-N-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-3-phenylprop-2-enehydrazonoyl bromide is sourced from PubChem (CID 6871440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).