1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole

C12H12N2O3 — CID 81166737

IUPAC1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
SMILESCOc1cc(Cn2cccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O3/c1-17-12-7-10(6-11(8-12)14(15)16)9-13-4-2-3-5-13/h2-8H,9H2,1H3
InChIKeyBQQWOXYNBJNRES-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.45
Rot. Bonds4

About 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole

1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole (PubChem CID 81166737) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole.

Molecular Properties

Compound Name1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
PubChem CID81166737
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
SMILESCOc1cc(Cn2cccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O3/c1-17-12-7-10(6-11(8-12)14(15)16)9-13-4-2-3-5-13/h2-8H,9H2,1H3
InChIKeyBQQWOXYNBJNRES-UHFFFAOYSA-N
XLogP2.45
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058
1-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]imidazol-2-one
CID 116624396
1-[(3-methoxy-5-nitrophenyl)methyl]indole
CID 81159195
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 81166036
[1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 81151849
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
CID 81154820
5-iodo-3-[(3-methoxy-5-nitrophenyl)methyl]pyrimidin-4-one
CID 81166563

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole?
The IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole (CID 81166737) is 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole.
What is the SMILES notation for 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole?
The canonical SMILES for 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole is COc1cc(Cn2cccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole?
The InChIKey is BQQWOXYNBJNRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-12-7-10(6-11(8-12)14(15)16)9-13-4-2-3-5-13/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole?
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole has a molecular weight of 232.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole is sourced from PubChem (CID 81166737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).