(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

C13H17N3O5 — CID 81197740

IUPAC(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cn1C1CC1)N1CCOC(CO)C1
InChIInChI=1S/C13H17N3O5/c17-8-11-7-14(3-4-21-11)13(18)12-5-10(16(19)20)6-15(12)9-1-2-9/h5-6,9,11,17H,1-4,7-8H2
InChIKeyARPPXECAEKFJGR-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.56
Rot. Bonds4

About (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone

(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 81197740) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
PubChem CID81197740
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cn1C1CC1)N1CCOC(CO)C1
InChIInChI=1S/C13H17N3O5/c17-8-11-7-14(3-4-21-11)13(18)12-5-10(16(19)20)6-15(12)9-1-2-9/h5-6,9,11,17H,1-4,7-8H2
InChIKeyARPPXECAEKFJGR-UHFFFAOYSA-N
XLogP0.56
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-bromo-1-cyclopropylpyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203683
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104783712
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809
N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
CID 43640511
[2-(hydroxymethyl)morpholin-4-yl]-(3-methylimidazol-4-yl)methanone
CID 103511375
methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate
CID 78926914
(4-amino-2-methylpiperidin-1-yl)-(1-cyclopropyl-4-nitropyrrol-2-yl)methanone
CID 115312234

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The IUPAC name of (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone (CID 81197740) is (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is O=C(c1cc([N+](=O)[O-])cn1C1CC1)N1CCOC(CO)C1.
What is the InChIKey of (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The InChIKey is ARPPXECAEKFJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-8-11-7-14(3-4-21-11)13(18)12-5-10(16(19)20)6-15(12)9-1-2-9/h5-6,9,11,17H,1-4,7-8H2.
What are the key properties of (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone?
(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 295.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 81197740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).