(Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine

C6H13N3O2 — CID 102012729

IUPAC(Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine
SMILESCCCN/C(=C/NC)[N+](=O)[O-]
InChIInChI=1S/C6H13N3O2/c1-3-4-8-6(5-7-2)9(10)11/h5,7-8H,3-4H2,1-2H3/b6-5-
InChIKeyNVEUWWITRRRKQY-WAYWQWQTSA-N
MW159.19 g/mol
LogP0.28
Rot. Bonds5

About (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine

(Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine (PubChem CID 102012729) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine
PubChem CID102012729
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name(Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine
SMILESCCCN/C(=C/NC)[N+](=O)[O-]
InChIInChI=1S/C6H13N3O2/c1-3-4-8-6(5-7-2)9(10)11/h5,7-8H,3-4H2,1-2H3/b6-5-
InChIKeyNVEUWWITRRRKQY-WAYWQWQTSA-N
XLogP0.28
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

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1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine?
The IUPAC name of (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine (CID 102012729) is (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine.
What is the SMILES notation for (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine?
The canonical SMILES for (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine is CCCN/C(=C/NC)[N+](=O)[O-].
What is the InChIKey of (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine?
The InChIKey is NVEUWWITRRRKQY-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-3-4-8-6(5-7-2)9(10)11/h5,7-8H,3-4H2,1-2H3/b6-5-.
What are the key properties of (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine?
(Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine has a molecular weight of 159.19 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine is sourced from PubChem (CID 102012729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).