(E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine

C9H18N2O2 — CID 58031188

IUPAC(E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine
SMILESCC/C(=C\[N+](=O)[O-])N(CC)C(C)C
InChIInChI=1S/C9H18N2O2/c1-5-9(7-11(12)13)10(6-2)8(3)4/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyQWPPKLPWCYJGFK-VQHVLOKHSA-N
MW186.25 g/mol
LogP2.24
Rot. Bonds5

About (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine

(E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine (PubChem CID 58031188) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine.

Molecular Properties

Compound Name(E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine
PubChem CID58031188
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine
SMILESCC/C(=C\[N+](=O)[O-])N(CC)C(C)C
InChIInChI=1S/C9H18N2O2/c1-5-9(7-11(12)13)10(6-2)8(3)4/h7-8H,5-6H2,1-4H3/b9-7+
InChIKeyQWPPKLPWCYJGFK-VQHVLOKHSA-N
XLogP2.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine?
The IUPAC name of (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine (CID 58031188) is (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine.
What is the SMILES notation for (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine?
The canonical SMILES for (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine is CC/C(=C\[N+](=O)[O-])N(CC)C(C)C.
What is the InChIKey of (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine?
The InChIKey is QWPPKLPWCYJGFK-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-5-9(7-11(12)13)10(6-2)8(3)4/h7-8H,5-6H2,1-4H3/b9-7+.
What are the key properties of (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine?
(E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine has a molecular weight of 186.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-1-nitro-N-propan-2-ylbut-1-en-2-amine is sourced from PubChem (CID 58031188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).