ethyl (Z)-3-amino-2-nitroprop-2-enoate

C5H8N2O4 — CID 6150001

IUPACethyl (Z)-3-amino-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/N)[N+](=O)[O-]
InChIInChI=1S/C5H8N2O4/c1-2-11-5(8)4(3-6)7(9)10/h3H,2,6H2,1H3/b4-3-
InChIKeyXYOVWXHRPHECBH-ARJAWSKDSA-N
MW160.13 g/mol
LogP-0.37
Rot. Bonds3

About ethyl (Z)-3-amino-2-nitroprop-2-enoate

ethyl (Z)-3-amino-2-nitroprop-2-enoate (PubChem CID 6150001) has the molecular formula C5H8N2O4 and a molecular weight of 160.13 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-nitroprop-2-enoate
PubChem CID6150001
Molecular FormulaC5H8N2O4
Molecular Weight160.13 g/mol
Exact Mass160.05
IUPAC Nameethyl (Z)-3-amino-2-nitroprop-2-enoate
SMILESCCOC(=O)/C(=C/N)[N+](=O)[O-]
InChIInChI=1S/C5H8N2O4/c1-2-11-5(8)4(3-6)7(9)10/h3H,2,6H2,1H3/b4-3-
InChIKeyXYOVWXHRPHECBH-ARJAWSKDSA-N
XLogP-0.37
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-0.37
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 ethyl (Z)-3-amino-2-nitroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-nitroprop-2-enoate (CID 6150001) is ethyl (Z)-3-amino-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-nitroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-nitroprop-2-enoate is CCOC(=O)/C(=C/N)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-amino-2-nitroprop-2-enoate?
The InChIKey is XYOVWXHRPHECBH-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H8N2O4/c1-2-11-5(8)4(3-6)7(9)10/h3H,2,6H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-3-amino-2-nitroprop-2-enoate?
ethyl (Z)-3-amino-2-nitroprop-2-enoate has a molecular weight of 160.13 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-nitroprop-2-enoate is sourced from PubChem (CID 6150001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).