4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline

C14H17N3O2 — CID 62132426

IUPAC4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
SMILESCc1cc(NCc2cccn2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H17N3O2/c1-10-7-13(14(17(18)19)8-11(10)2)15-9-12-5-4-6-16(12)3/h4-8,15H,9H2,1-3H3
InChIKeyMFOCMNMXVOPFPW-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.16
Rot. Bonds4

About 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline

4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline (PubChem CID 62132426) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
PubChem CID62132426
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
SMILESCc1cc(NCc2cccn2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H17N3O2/c1-10-7-13(14(17(18)19)8-11(10)2)15-9-12-5-4-6-16(12)3/h4-8,15H,9H2,1-3H3
InChIKeyMFOCMNMXVOPFPW-UHFFFAOYSA-N
XLogP3.16
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 103145004
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600
2,4,6-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132954
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
CID 107445565

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline (CID 62132426) is 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline is Cc1cc(NCc2cccn2C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline?
The InChIKey is MFOCMNMXVOPFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-7-13(14(17(18)19)8-11(10)2)15-9-12-5-4-6-16(12)3/h4-8,15H,9H2,1-3H3.
What are the key properties of 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline?
4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline has a molecular weight of 259.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62132426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).