[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

C10H13N3O5 — CID 79831471

IUPAC[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCOC(CO)C1
InChIInChI=1S/C10H13N3O5/c14-6-8-5-12(1-2-18-8)10(15)9-3-7(4-11-9)13(16)17/h3-4,8,11,14H,1-2,5-6H2
InChIKeyUAEKMSCFNLEXAZ-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.24
Rot. Bonds3

About [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 79831471) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
PubChem CID79831471
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCOC(CO)C1
InChIInChI=1S/C10H13N3O5/c14-6-8-5-12(1-2-18-8)10(15)9-3-7(4-11-9)13(16)17/h3-4,8,11,14H,1-2,5-6H2
InChIKeyUAEKMSCFNLEXAZ-UHFFFAOYSA-N
XLogP-0.24
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
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

methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
CID 79765325
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359
(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81197740
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 102937847
[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
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
[2-(hydroxymethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81208376

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (CID 79831471) is [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is O=C(c1cc([N+](=O)[O-])c[nH]1)N1CCOC(CO)C1.
What is the InChIKey of [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is UAEKMSCFNLEXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c14-6-8-5-12(1-2-18-8)10(15)9-3-7(4-11-9)13(16)17/h3-4,8,11,14H,1-2,5-6H2.
What are the key properties of [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 255.23 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 79831471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).