(E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine

C6H13N3O2 — CID 58973039

IUPAC(E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NC(C)C
InChIInChI=1S/C6H13N3O2/c1-5(2)8-6(7-3)4-9(10)11/h4-5,7-8H,1-3H3/b6-4+
InChIKeyWBCWXPVDUWRZSQ-GQCTYLIASA-N
MW159.19 g/mol
LogP0.28
Rot. Bonds4

About (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine

(E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine (PubChem CID 58973039) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine
PubChem CID58973039
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name(E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NC(C)C
InChIInChI=1S/C6H13N3O2/c1-5(2)8-6(7-3)4-9(10)11/h4-5,7-8H,1-3H3/b6-4+
InChIKeyWBCWXPVDUWRZSQ-GQCTYLIASA-N
XLogP0.28
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.28
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-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine?
The IUPAC name of (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine (CID 58973039) is (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine?
The canonical SMILES for (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])NC(C)C.
What is the InChIKey of (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine?
The InChIKey is WBCWXPVDUWRZSQ-GQCTYLIASA-N. The full InChI is InChI=1S/C6H13N3O2/c1-5(2)8-6(7-3)4-9(10)11/h4-5,7-8H,1-3H3/b6-4+.
What are the key properties of (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine?
(E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine has a molecular weight of 159.19 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-methyl-2-nitro-1-N'-propan-2-ylethene-1,1-diamine is sourced from PubChem (CID 58973039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).