(E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide

C10H18N2O4 — CID 134942327

IUPAC(E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide
SMILESCON(C)C(=O)/C=C/[C@@H](C[N+](=O)[O-])C(C)C
InChIInChI=1S/C10H18N2O4/c1-8(2)9(7-12(14)15)5-6-10(13)11(3)16-4/h5-6,8-9H,7H2,1-4H3/b6-5+/t9-/m0/s1
InChIKeyDIOOZVBGWZVAQB-CYNONHLPSA-N
MW230.26 g/mol
LogP1.11
Rot. Bonds6

About (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide

(E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide (PubChem CID 134942327) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide
PubChem CID134942327
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide
SMILESCON(C)C(=O)/C=C/[C@@H](C[N+](=O)[O-])C(C)C
InChIInChI=1S/C10H18N2O4/c1-8(2)9(7-12(14)15)5-6-10(13)11(3)16-4/h5-6,8-9H,7H2,1-4H3/b6-5+/t9-/m0/s1
InChIKeyDIOOZVBGWZVAQB-CYNONHLPSA-N
XLogP1.11
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.11
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,5-dimethyl-4-(nitromethyl)hex-2-enamide?
The IUPAC name of (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide (CID 134942327) is (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide.
What is the SMILES notation for (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide?
The canonical SMILES for (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide is CON(C)C(=O)/C=C/[C@@H](C[N+](=O)[O-])C(C)C.
What is the InChIKey of (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide?
The InChIKey is DIOOZVBGWZVAQB-CYNONHLPSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-8(2)9(7-12(14)15)5-6-10(13)11(3)16-4/h5-6,8-9H,7H2,1-4H3/b6-5+/t9-/m0/s1.
What are the key properties of (E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide?
(E,4S)-N-methoxy-N,5-dimethyl-4-(nitromethyl)hex-2-enamide has a molecular weight of 230.26 g/mol, XLogP of 1.11, 6 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,5-dimethyl-4-(nitromethyl)hex-2-enamide is sourced from PubChem (CID 134942327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).