methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate

C9H10N2O5 — CID 134994209

IUPACmethyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CC[N+](=O)[O-])[nH]1
InChIInChI=1S/C9H10N2O5/c1-16-9(13)7-3-2-6(10-7)8(12)4-5-11(14)15/h2-3,10H,4-5H2,1H3
InChIKeyKQVLSUXUDGCWAX-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.65
Rot. Bonds5

About methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate

methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate (PubChem CID 134994209) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate
PubChem CID134994209
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Namemethyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CC[N+](=O)[O-])[nH]1
InChIInChI=1S/C9H10N2O5/c1-16-9(13)7-3-2-6(10-7)8(12)4-5-11(14)15/h2-3,10H,4-5H2,1H3
InChIKeyKQVLSUXUDGCWAX-UHFFFAOYSA-N
XLogP0.65
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.65
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

methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
methyl 4-bromo-5-nitro-1H-pyrrole-2-carboxylate
CID 67263141
diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
CID 101018017
methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79407036
methyl 5-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 88791493
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 82865353
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
CID 87285870
methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate
CID 10651857
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate (CID 134994209) is methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)CC[N+](=O)[O-])[nH]1.
What is the InChIKey of methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is KQVLSUXUDGCWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-16-9(13)7-3-2-6(10-7)8(12)4-5-11(14)15/h2-3,10H,4-5H2,1H3.
What are the key properties of methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate?
methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 226.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 134994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).