methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate

C12H15N3O6 — CID 78926914

IUPACmethyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cc([N+](=O)[O-])cn2C)CCO1
InChIInChI=1S/C12H15N3O6/c1-13-6-8(15(18)19)5-9(13)11(16)14-3-4-21-10(7-14)12(17)20-2/h5-6,10H,3-4,7H2,1-2H3
InChIKeyHOHCJRFFCRFCNL-UHFFFAOYSA-N
MW297.27 g/mol
LogP-0.05
Rot. Bonds3

About methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate

methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate (PubChem CID 78926914) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate
PubChem CID78926914
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cc([N+](=O)[O-])cn2C)CCO1
InChIInChI=1S/C12H15N3O6/c1-13-6-8(15(18)19)5-9(13)11(16)14-3-4-21-10(7-14)12(17)20-2/h5-6,10H,3-4,7H2,1-2H3
InChIKeyHOHCJRFFCRFCNL-UHFFFAOYSA-N
XLogP-0.05
TPSA103.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
CID 9317115
methyl 4-(3-nitrophenyl)morpholine-2-carboxylate
CID 78926285
methyl 4-(4-amino-3-hydroxybenzoyl)morpholine-2-carboxylate
CID 107075785
methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate
CID 115534989
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
methyl 4-(6-oxopyran-3-carbonyl)morpholine-2-carboxylate
CID 113330652
methyl 4-(3-methylbenzoyl)morpholine-2-carboxylate
CID 78926771
methyl 4-(2,5-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926875
(4-amino-1-methylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43642026
methyl 4-(2-methylbenzoyl)morpholine-2-carboxylate
CID 78926743

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate (CID 78926914) is methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate is COC(=O)C1CN(C(=O)c2cc([N+](=O)[O-])cn2C)CCO1.
What is the InChIKey of methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate?
The InChIKey is HOHCJRFFCRFCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-13-6-8(15(18)19)5-9(13)11(16)14-3-4-21-10(7-14)12(17)20-2/h5-6,10H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate?
methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate has a molecular weight of 297.27 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate is sourced from PubChem (CID 78926914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).