methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate

C11H10N2O4S — CID 10730447

IUPACmethyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4S/c1-17-11(14)10-8(4-6-18-10)7-12-5-2-3-9(12)13(15)16/h2-6H,7H2,1H3
InChIKeySLZKIMKAWSWNAX-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.29
Rot. Bonds4

About methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate

methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate (PubChem CID 10730447) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate
PubChem CID10730447
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Namemethyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4S/c1-17-11(14)10-8(4-6-18-10)7-12-5-2-3-9(12)13(15)16/h2-6H,7H2,1H3
InChIKeySLZKIMKAWSWNAX-UHFFFAOYSA-N
XLogP2.29
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
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

3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carbonyl chloride
CID 10825954
[3-[(2-nitropyrrol-1-yl)methyl]thiophen-2-yl]methanol
CID 10585996
methyl 3-(pyrrol-1-ylmethyl)thiophene-2-carboxylate
CID 14910424
1-(2-methoxyethyl)-2-nitropyrrole
CID 174853485
methyl 3-but-3-ynylthiophene-2-carboxylate
CID 165180469
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 114935559
methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97054784
methyl 3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]thiophene-2-carboxylate
CID 141390966
methyl 3-[(prop-2-enoylamino)methyl]thiophene-2-carboxylate
CID 166414579
methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate
CID 114610707
methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate
CID 157354994
3-[(5-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640030

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate (CID 10730447) is methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate is COC(=O)c1sccc1Cn1cccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate?
The InChIKey is SLZKIMKAWSWNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-17-11(14)10-8(4-6-18-10)7-12-5-2-3-9(12)13(15)16/h2-6H,7H2,1H3.
What are the key properties of methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate?
methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate has a molecular weight of 266.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 10730447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).