methyl (E,4S)-4-(nitromethyl)hept-2-enoate

C9H15NO4 — CID 102419076

IUPACmethyl (E,4S)-4-(nitromethyl)hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OC)C[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-4-8(7-10(12)13)5-6-9(11)14-2/h5-6,8H,3-4,7H2,1-2H3/b6-5+/t8-/m0/s1
InChIKeySKNZUJCDCCWTNS-GJIOHYHPSA-N
MW201.22 g/mol
LogP1.41
Rot. Bonds6

About methyl (E,4S)-4-(nitromethyl)hept-2-enoate

methyl (E,4S)-4-(nitromethyl)hept-2-enoate (PubChem CID 102419076) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (E,4S)-4-(nitromethyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-(nitromethyl)hept-2-enoate
PubChem CID102419076
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (E,4S)-4-(nitromethyl)hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OC)C[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-3-4-8(7-10(12)13)5-6-9(11)14-2/h5-6,8H,3-4,7H2,1-2H3/b6-5+/t8-/m0/s1
InChIKeySKNZUJCDCCWTNS-GJIOHYHPSA-N
XLogP1.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.41
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 methyl (E,4S)-4-(nitromethyl)hept-2-enoate?
The IUPAC name of methyl (E,4S)-4-(nitromethyl)hept-2-enoate (CID 102419076) is methyl (E,4S)-4-(nitromethyl)hept-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-(nitromethyl)hept-2-enoate?
The canonical SMILES for methyl (E,4S)-4-(nitromethyl)hept-2-enoate is CCC[C@@H](/C=C/C(=O)OC)C[N+](=O)[O-].
What is the InChIKey of methyl (E,4S)-4-(nitromethyl)hept-2-enoate?
The InChIKey is SKNZUJCDCCWTNS-GJIOHYHPSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-4-8(7-10(12)13)5-6-9(11)14-2/h5-6,8H,3-4,7H2,1-2H3/b6-5+/t8-/m0/s1.
What are the key properties of methyl (E,4S)-4-(nitromethyl)hept-2-enoate?
methyl (E,4S)-4-(nitromethyl)hept-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-(nitromethyl)hept-2-enoate is sourced from PubChem (CID 102419076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).