ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate

C12H17N3O5 — CID 60816768

IUPACethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C12H17N3O5/c1-4-20-11(16)6-13-12(17)10-5-9(15(18)19)7-14(10)8(2)3/h5,7-8H,4,6H2,1-3H3,(H,13,17)
InChIKeyVMJORATZCNNRFK-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.27
Rot. Bonds6

About ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate

ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate (PubChem CID 60816768) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
PubChem CID60816768
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc([N+](=O)[O-])cn1C(C)C
InChIInChI=1S/C12H17N3O5/c1-4-20-11(16)6-13-12(17)10-5-9(15(18)19)7-14(10)8(2)3/h5,7-8H,4,6H2,1-3H3,(H,13,17)
InChIKeyVMJORATZCNNRFK-UHFFFAOYSA-N
XLogP1.27
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate (CID 60816768) is ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1cc([N+](=O)[O-])cn1C(C)C.
What is the InChIKey of ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate?
The InChIKey is VMJORATZCNNRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-20-11(16)6-13-12(17)10-5-9(15(18)19)7-14(10)8(2)3/h5,7-8H,4,6H2,1-3H3,(H,13,17).
What are the key properties of ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate?
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate has a molecular weight of 283.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate is sourced from PubChem (CID 60816768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).