2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid

C12H15N3O5 — CID 64605995

IUPAC2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H15N3O5/c1-2-13-7-9(15(19)20)4-10(13)12(18)14-5-8(6-14)3-11(16)17/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyYUGUGABJQRBVFJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.96
Rot. Bonds5

About 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid

2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64605995) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64605995
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H15N3O5/c1-2-13-7-9(15(19)20)4-10(13)12(18)14-5-8(6-14)3-11(16)17/h4,7-8H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyYUGUGABJQRBVFJ-UHFFFAOYSA-N
XLogP0.96
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.96
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)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146675
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
CID 63651687
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid
CID 61008789
(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
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid (CID 64605995) is 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid is CCn1cc([N+](=O)[O-])cc1C(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is YUGUGABJQRBVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-13-7-9(15(19)20)4-10(13)12(18)14-5-8(6-14)3-11(16)17/h4,7-8H,2-3,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).