(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

C14H20N4O3 — CID 43639730

IUPAC(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C14H20N4O3/c1-3-16-8-11(18(20)21)5-12(16)14(19)17-9(2)4-10-6-15-7-13(10)17/h5,8-10,13,15H,3-4,6-7H2,1-2H3
InChIKeyAJPYYDDPUHYSKS-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.24
Rot. Bonds3

About (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 43639730) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID43639730
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1C(C)CC2CNCC21
InChIInChI=1S/C14H20N4O3/c1-3-16-8-11(18(20)21)5-12(16)14(19)17-9(2)4-10-6-15-7-13(10)17/h5,8-10,13,15H,3-4,6-7H2,1-2H3
InChIKeyAJPYYDDPUHYSKS-UHFFFAOYSA-N
XLogP1.24
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.24
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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Related Compounds

(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
CID 43639731
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 66120755
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone
CID 82756049
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
(3,5-difluorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595623
(4-tert-butylphenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595411
(1,3-dimethylpyrazol-4-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 102801977
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 43639730) is (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is CCn1cc([N+](=O)[O-])cc1C(=O)N1C(C)CC2CNCC21.
What is the InChIKey of (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is AJPYYDDPUHYSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-16-8-11(18(20)21)5-12(16)14(19)17-9(2)4-10-6-15-7-13(10)17/h5,8-10,13,15H,3-4,6-7H2,1-2H3.
What are the key properties of (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 43639730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).