ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate

C14H17N3O4 — CID 104720161

IUPACethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(C#N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H17N3O4/c1-4-21-13(18)9-16(10(2)3)12-7-5-6-11(8-15)14(12)17(19)20/h5-7,10H,4,9H2,1-3H3
InChIKeyBBYXHBXJLORAMX-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate

ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate (PubChem CID 104720161) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
PubChem CID104720161
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nameethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(C#N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H17N3O4/c1-4-21-13(18)9-16(10(2)3)12-7-5-6-11(8-15)14(12)17(19)20/h5-7,10H,4,9H2,1-3H3
InChIKeyBBYXHBXJLORAMX-UHFFFAOYSA-N
XLogP2.24
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate (CID 104720161) is ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate is CCOC(=O)CN(c1cccc(C#N)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate?
The InChIKey is BBYXHBXJLORAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-21-13(18)9-16(10(2)3)12-7-5-6-11(8-15)14(12)17(19)20/h5-7,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate?
ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate has a molecular weight of 291.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 104720161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).