methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate

C12H11N3O5 — CID 129111158

IUPACmethyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate
SMILESCOC(=O)CN(C(C)=O)c1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C12H11N3O5/c1-8(16)14(7-12(17)20-2)10-4-3-5-11(15(18)19)9(10)6-13/h3-5H,7H2,1-2H3
InChIKeyHUWNNXMBYHVMMH-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.99
Rot. Bonds4

About methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate

methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate (PubChem CID 129111158) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate
PubChem CID129111158
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Namemethyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate
SMILESCOC(=O)CN(C(C)=O)c1cccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C12H11N3O5/c1-8(16)14(7-12(17)20-2)10-4-3-5-11(15(18)19)9(10)6-13/h3-5H,7H2,1-2H3
InChIKeyHUWNNXMBYHVMMH-UHFFFAOYSA-N
XLogP0.99
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(N-acetyl-2-methylanilino)acetate
CID 20717630
methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
CID 55146227
methyl 2-(6-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635621
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
2-nitro-6-sulfanylbenzonitrile
CID 150896521
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
N-(2-nitrophenyl)-N-[(3-nitrophenyl)methyl]acetamide
CID 165345947
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate
CID 142655951
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate?
The IUPAC name of methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate (CID 129111158) is methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate?
The canonical SMILES for methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate is COC(=O)CN(C(C)=O)c1cccc([N+](=O)[O-])c1C#N.
What is the InChIKey of methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate?
The InChIKey is HUWNNXMBYHVMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-8(16)14(7-12(17)20-2)10-4-3-5-11(15(18)19)9(10)6-13/h3-5H,7H2,1-2H3.
What are the key properties of methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate?
methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate has a molecular weight of 277.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate is sourced from PubChem (CID 129111158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).