2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C12H17N3O4 — CID 61452096

IUPAC2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCOCCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CC1
InChIInChI=1S/C12H17N3O4/c1-19-5-4-14(9-2-3-9)8-12(16)11-6-10(7-13-11)15(17)18/h6-7,9,13H,2-5,8H2,1H3
InChIKeyXPFPIMKREWATMT-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.22
Rot. Bonds8

About 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 61452096) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID61452096
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCOCCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CC1
InChIInChI=1S/C12H17N3O4/c1-19-5-4-14(9-2-3-9)8-12(16)11-6-10(7-13-11)15(17)18/h6-7,9,13H,2-5,8H2,1H3
InChIKeyXPFPIMKREWATMT-UHFFFAOYSA-N
XLogP1.22
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 61452096) is 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is COCCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is XPFPIMKREWATMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-19-5-4-14(9-2-3-9)8-12(16)11-6-10(7-13-11)15(17)18/h6-7,9,13H,2-5,8H2,1H3.
What are the key properties of 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 267.28 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 61452096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).