ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate

C11H13N3O4 — CID 121223294

IUPACethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1CCCC#N
InChIInChI=1S/C11H13N3O4/c1-2-18-11(15)10-7-9(14(16)17)8-13(10)6-4-3-5-12/h7-8H,2-4,6H2,1H3
InChIKeyRMVFQLJMCCRZDW-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.88
Rot. Bonds6

About ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate

ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate (PubChem CID 121223294) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
PubChem CID121223294
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cn1CCCC#N
InChIInChI=1S/C11H13N3O4/c1-2-18-11(15)10-7-9(14(16)17)8-13(10)6-4-3-5-12/h7-8H,2-4,6H2,1H3
InChIKeyRMVFQLJMCCRZDW-UHFFFAOYSA-N
XLogP1.88
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate
CID 67228752
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
CID 59781140
ethyl 1-butan-2-yl-4-nitropyrrole-2-carboxylate
CID 121222690
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[1-(2-methylpropyl)-4-nitropyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
CID 137411466
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
3-[2-ethoxycarbonyl-4-[[1-(2-methylpropyl)-4-[[4-nitro-1-(3-phenylpropyl)pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-yl]propanoic acid
CID 153150626
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
CID 115318930
ethyl 2-[1-(2-methylpropyl)-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-2-yl]-2-oxoacetate
CID 160585421

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate (CID 121223294) is ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cn1CCCC#N.
What is the InChIKey of ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate?
The InChIKey is RMVFQLJMCCRZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-18-11(15)10-7-9(14(16)17)8-13(10)6-4-3-5-12/h7-8H,2-4,6H2,1H3.
What are the key properties of ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate?
ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 121223294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).