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

C8H14N2O4 — CID 102419077

IUPAC(E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide
SMILESCON(C)C(=O)/C=C/[C@H](C)C[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-7(6-10(12)13)4-5-8(11)9(2)14-3/h4-5,7H,6H2,1-3H3/b5-4+/t7-/m0/s1
InChIKeyPNTICHMMEYMUQV-KPJROHGDSA-N
MW202.21 g/mol
LogP0.48
Rot. Bonds5

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

(E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide (PubChem CID 102419077) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide
PubChem CID102419077
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name(E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide
SMILESCON(C)C(=O)/C=C/[C@H](C)C[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-7(6-10(12)13)4-5-8(11)9(2)14-3/h4-5,7H,6H2,1-3H3/b5-4+/t7-/m0/s1
InChIKeyPNTICHMMEYMUQV-KPJROHGDSA-N
XLogP0.48
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.48
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,4-dimethyl-5-nitropent-2-enamide?
The IUPAC name of (E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide (CID 102419077) is (E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide.
What is the SMILES notation for (E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide?
The canonical SMILES for (E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide is CON(C)C(=O)/C=C/[C@H](C)C[N+](=O)[O-].
What is the InChIKey of (E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide?
The InChIKey is PNTICHMMEYMUQV-KPJROHGDSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-7(6-10(12)13)4-5-8(11)9(2)14-3/h4-5,7H,6H2,1-3H3/b5-4+/t7-/m0/s1.
What are the key properties of (E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide?
(E,4S)-N-methoxy-N,4-dimethyl-5-nitropent-2-enamide has a molecular weight of 202.21 g/mol, XLogP of 0.48, 5 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,4-dimethyl-5-nitropent-2-enamide is sourced from PubChem (CID 102419077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).