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

C13H15N3O3 — CID 66398107

IUPAC2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1ccn(C)c1
InChIInChI=1S/C13H15N3O3/c1-15-6-5-10(9-15)8-14-12-4-3-11(16(17)18)7-13(12)19-2/h3-7,9,14H,8H2,1-2H3
InChIKeySDMJGUVBDKOYHP-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.55
Rot. Bonds5

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

2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline (PubChem CID 66398107) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
PubChem CID66398107
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1ccn(C)c1
InChIInChI=1S/C13H15N3O3/c1-15-6-5-10(9-15)8-14-12-4-3-11(16(17)18)7-13(12)19-2/h3-7,9,14H,8H2,1-2H3
InChIKeySDMJGUVBDKOYHP-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 114452472
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-butyl-2-methoxy-4-nitroaniline
CID 43720101

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline (CID 66398107) is 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NCc1ccn(C)c1.
What is the InChIKey of 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline?
The InChIKey is SDMJGUVBDKOYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-15-6-5-10(9-15)8-14-12-4-3-11(16(17)18)7-13(12)19-2/h3-7,9,14H,8H2,1-2H3.
What are the key properties of 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline?
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-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 2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 66398107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).