2-methyl-1-[(2-nitrophenyl)methyl]pyrrole

C12H12N2O2 — CID 58636935

IUPAC2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
SMILESCc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-10-5-4-8-13(10)9-11-6-2-3-7-12(11)14(15)16/h2-8H,9H2,1H3
InChIKeyINCDOATZLZFAAV-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.75
Rot. Bonds3

About 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole

2-methyl-1-[(2-nitrophenyl)methyl]pyrrole (PubChem CID 58636935) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole.

Molecular Properties

Compound Name2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
PubChem CID58636935
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
SMILESCc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2/c1-10-5-4-8-13(10)9-11-6-2-3-7-12(11)14(15)16/h2-8H,9H2,1H3
InChIKeyINCDOATZLZFAAV-UHFFFAOYSA-N
XLogP2.75
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine
CID 572615
N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
5-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-one
CID 70330688
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
[1-[(2-nitrophenyl)methyl]-2-pyridinylidene]cyanamide
CID 19815497
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole?
The IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole (CID 58636935) is 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole.
What is the SMILES notation for 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole?
The canonical SMILES for 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole is Cc1cccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole?
The InChIKey is INCDOATZLZFAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-10-5-4-8-13(10)9-11-6-2-3-7-12(11)14(15)16/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole?
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole has a molecular weight of 216.24 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-nitrophenyl)methyl]pyrrole is sourced from PubChem (CID 58636935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).