methyl (Z)-3-anilino-2-nitroprop-2-enoate

C10H10N2O4 — CID 2207896

IUPACmethyl (Z)-3-anilino-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-16-10(13)9(12(14)15)7-11-8-5-3-2-4-6-8/h2-7,11H,1H3/b9-7-
InChIKeyXEPBMOGQWNYCNO-CLFYSBASSA-N
MW222.20 g/mol
LogP1.39
Rot. Bonds4

About methyl (Z)-3-anilino-2-nitroprop-2-enoate

methyl (Z)-3-anilino-2-nitroprop-2-enoate (PubChem CID 2207896) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl (Z)-3-anilino-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-anilino-2-nitroprop-2-enoate
PubChem CID2207896
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namemethyl (Z)-3-anilino-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c1-16-10(13)9(12(14)15)7-11-8-5-3-2-4-6-8/h2-7,11H,1H3/b9-7-
InChIKeyXEPBMOGQWNYCNO-CLFYSBASSA-N
XLogP1.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.39
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 (Z)-3-anilino-2-nitroprop-2-enoate?
The IUPAC name of methyl (Z)-3-anilino-2-nitroprop-2-enoate (CID 2207896) is methyl (Z)-3-anilino-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-anilino-2-nitroprop-2-enoate?
The canonical SMILES for methyl (Z)-3-anilino-2-nitroprop-2-enoate is COC(=O)/C(=C/Nc1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl (Z)-3-anilino-2-nitroprop-2-enoate?
The InChIKey is XEPBMOGQWNYCNO-CLFYSBASSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-16-10(13)9(12(14)15)7-11-8-5-3-2-4-6-8/h2-7,11H,1H3/b9-7-.
What are the key properties of methyl (Z)-3-anilino-2-nitroprop-2-enoate?
methyl (Z)-3-anilino-2-nitroprop-2-enoate has a molecular weight of 222.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-anilino-2-nitroprop-2-enoate is sourced from PubChem (CID 2207896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).