4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline

C13H15N3O3 — CID 66400426

IUPAC4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCc2ccn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-15-6-5-10(9-15)8-14-12-4-3-11(19-2)7-13(12)16(17)18/h3-7,9,14H,8H2,1-2H3
InChIKeyBSPPDQBLLMYHRR-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.55
Rot. Bonds5

About 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline

4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline (PubChem CID 66400426) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
PubChem CID66400426
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCc2ccn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-15-6-5-10(9-15)8-14-12-4-3-11(19-2)7-13(12)16(17)18/h3-7,9,14H,8H2,1-2H3
InChIKeyBSPPDQBLLMYHRR-UHFFFAOYSA-N
XLogP2.55
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
CID 66398107
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
N-[(1-ethylpyrazol-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103569262
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
CID 104624092
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline (CID 66400426) is 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline is COc1ccc(NCc2ccn(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline?
The InChIKey is BSPPDQBLLMYHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-15-6-5-10(9-15)8-14-12-4-3-11(19-2)7-13(12)16(17)18/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline?
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline has a molecular weight of 261.28 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66400426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).