(E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine

C9H10ClN3O2 — CID 15477303

IUPAC(E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine
SMILESN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClN3O2/c10-8-3-1-7(2-4-8)5-12-9(11)6-13(14)15/h1-4,6,12H,5,11H2/b9-6+
InChIKeyGWGODVOFGUEIIE-RMKNXTFCSA-N
MW227.65 g/mol
LogP1.46
Rot. Bonds4

About (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine

(E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine (PubChem CID 15477303) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine
PubChem CID15477303
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name(E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine
SMILESN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClN3O2/c10-8-3-1-7(2-4-8)5-12-9(11)6-13(14)15/h1-4,6,12H,5,11H2/b9-6+
InChIKeyGWGODVOFGUEIIE-RMKNXTFCSA-N
XLogP1.46
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine (CID 15477303) is (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine is N/C(=C\[N+](=O)[O-])NCc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine?
The InChIKey is GWGODVOFGUEIIE-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c10-8-3-1-7(2-4-8)5-12-9(11)6-13(14)15/h1-4,6,12H,5,11H2/b9-6+.
What are the key properties of (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine?
(E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine has a molecular weight of 227.65 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(4-chlorophenyl)methyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 15477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).