(E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile

C11H10BrN3O — CID 14400294

IUPAC(E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
SMILESCO/C(N)=C(C#N)/N=C/c1ccccc1Br
InChIInChI=1S/C11H10BrN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/b11-10+,15-7+
InChIKeyANUGZIULBUBREC-BUVLTHAESA-N
MW280.13 g/mol
LogP2.17
Rot. Bonds3

About (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile

(E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile (PubChem CID 14400294) has the molecular formula C11H10BrN3O and a molecular weight of 280.13 g/mol. Its IUPAC name is (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
PubChem CID14400294
Molecular FormulaC11H10BrN3O
Molecular Weight280.13 g/mol
Exact Mass279.00
IUPAC Name(E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
SMILESCO/C(N)=C(C#N)/N=C/c1ccccc1Br
InChIInChI=1S/C11H10BrN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/b11-10+,15-7+
InChIKeyANUGZIULBUBREC-BUVLTHAESA-N
XLogP2.17
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile (CID 14400294) is (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile is CO/C(N)=C(C#N)/N=C/c1ccccc1Br.
What is the InChIKey of (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The InChIKey is ANUGZIULBUBREC-BUVLTHAESA-N. The full InChI is InChI=1S/C11H10BrN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/b11-10+,15-7+.
What are the key properties of (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
(E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile has a molecular weight of 280.13 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[(2-bromophenyl)methylideneamino]-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 14400294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).