methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate

C8H14N2O4 — CID 2846756

IUPACmethyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\NC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-8(2,3)9-5-6(10(12)13)7(11)14-4/h5,9H,1-4H3/b6-5+
InChIKeyZYAYUKVPMILBIU-AATRIKPKSA-N
MW202.21 g/mol
LogP0.67
Rot. Bonds3

About methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate

methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate (PubChem CID 2846756) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate
PubChem CID2846756
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Namemethyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\NC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C8H14N2O4/c1-8(2,3)9-5-6(10(12)13)7(11)14-4/h5,9H,1-4H3/b6-5+
InChIKeyZYAYUKVPMILBIU-AATRIKPKSA-N
XLogP0.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(tert-butylamino)-2-nitroprop-2-enoate?
The IUPAC name of methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate (CID 2846756) is methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate?
The canonical SMILES for methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate is COC(=O)/C(=C\NC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate?
The InChIKey is ZYAYUKVPMILBIU-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-8(2,3)9-5-6(10(12)13)7(11)14-4/h5,9H,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate?
methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate has a molecular weight of 202.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(tert-butylamino)-2-nitroprop-2-enoate is sourced from PubChem (CID 2846756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).