1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide

C12H14N4O3 — CID 106385473

IUPAC1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C12H14N4O3/c1-2-15-8-10(16(18)19)5-11(15)12(17)14-7-9-3-4-13-6-9/h3-6,8,13H,2,7H2,1H3,(H,14,17)
InChIKeyQEXXDFAAEVHYLX-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.67
Rot. Bonds5

About 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide

1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide (PubChem CID 106385473) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
PubChem CID106385473
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCc1cc[nH]c1
InChIInChI=1S/C12H14N4O3/c1-2-15-8-10(16(18)19)5-11(15)12(17)14-7-9-3-4-13-6-9/h3-6,8,13H,2,7H2,1H3,(H,14,17)
InChIKeyQEXXDFAAEVHYLX-UHFFFAOYSA-N
XLogP1.67
TPSA92.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385903
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639733
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 106143234
1-ethyl-4-nitro-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43639722
2-methyl-N-(1H-pyrrol-3-ylmethyl)pyrazole-3-carboxamide
CID 106385466
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 64896420
N-(3-azidopropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61344558
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide (CID 106385473) is 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NCc1cc[nH]c1.
What is the InChIKey of 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is QEXXDFAAEVHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-15-8-10(16(18)19)5-11(15)12(17)14-7-9-3-4-13-6-9/h3-6,8,13H,2,7H2,1H3,(H,14,17).
What are the key properties of 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide?
1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 262.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 106385473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).