(E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide

C10H18N2O4 — CID 102419074

IUPAC(E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide
SMILESCCC[C@@H](/C=C/C(=O)N(C)OC)C[N+](=O)[O-]
InChIInChI=1S/C10H18N2O4/c1-4-5-9(8-12(14)15)6-7-10(13)11(2)16-3/h6-7,9H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyJCTHVPYYPHOCOM-UCUJLANTSA-N
MW230.26 g/mol
LogP1.26
Rot. Bonds7

About (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide

(E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide (PubChem CID 102419074) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide
PubChem CID102419074
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide
SMILESCCC[C@@H](/C=C/C(=O)N(C)OC)C[N+](=O)[O-]
InChIInChI=1S/C10H18N2O4/c1-4-5-9(8-12(14)15)6-7-10(13)11(2)16-3/h6-7,9H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1
InChIKeyJCTHVPYYPHOCOM-UCUJLANTSA-N
XLogP1.26
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide?
The IUPAC name of (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide (CID 102419074) is (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide.
What is the SMILES notation for (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide?
The canonical SMILES for (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide is CCC[C@@H](/C=C/C(=O)N(C)OC)C[N+](=O)[O-].
What is the InChIKey of (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide?
The InChIKey is JCTHVPYYPHOCOM-UCUJLANTSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-4-5-9(8-12(14)15)6-7-10(13)11(2)16-3/h6-7,9H,4-5,8H2,1-3H3/b7-6+/t9-/m0/s1.
What are the key properties of (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide?
(E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide has a molecular weight of 230.26 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-methoxy-N-methyl-4-(nitromethyl)hept-2-enamide is sourced from PubChem (CID 102419074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).