methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate

C12H15N3O6 — CID 79765325

IUPACmethyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CCO1
InChIInChI=1S/C12H15N3O6/c1-20-11(16)5-9-7-14(2-3-21-9)12(17)10-4-8(6-13-10)15(18)19/h4,6,9,13H,2-3,5,7H2,1H3
InChIKeyZIXSDDQKVIRWJA-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.33
Rot. Bonds4

About methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate

methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate (PubChem CID 79765325) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
PubChem CID79765325
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CCO1
InChIInChI=1S/C12H15N3O6/c1-20-11(16)5-9-7-14(2-3-21-9)12(17)10-4-8(6-13-10)15(18)19/h4,6,9,13H,2-3,5,7H2,1H3
InChIKeyZIXSDDQKVIRWJA-UHFFFAOYSA-N
XLogP0.33
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.33
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

[2-(hydroxymethyl)morpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 79831471
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
[2-(hydroxymethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104783712
[2-(chloromethyl)morpholin-4-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784771
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
methyl 2-[4-(4-hydroxybenzoyl)morpholin-2-yl]acetate
CID 115534950
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 102937847
methyl 2-[4-(2,4-dimethylbenzoyl)morpholin-2-yl]acetate
CID 79812703
methyl 2-[4-(3-hydroxybenzoyl)morpholin-2-yl]acetate
CID 115534948
2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421761
methyl 2-[4-(5-methylpyridine-3-carbonyl)morpholin-2-yl]acetate
CID 79806162
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate (CID 79765325) is methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate is COC(=O)CC1CN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CCO1.
What is the InChIKey of methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate?
The InChIKey is ZIXSDDQKVIRWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-20-11(16)5-9-7-14(2-3-21-9)12(17)10-4-8(6-13-10)15(18)19/h4,6,9,13H,2-3,5,7H2,1H3.
What are the key properties of methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate?
methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate has a molecular weight of 297.27 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate is sourced from PubChem (CID 79765325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).