4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile

C14H13BrN4O2 — CID 103203572

IUPAC4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(Br)c(NCc2cc(C#N)n(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN4O2/c1-9-3-12(15)13(5-14(9)19(20)21)17-7-10-4-11(6-16)18(2)8-10/h3-5,8,17H,7H2,1-2H3
InChIKeyXSFGYFDDRIDEDP-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.49
Rot. Bonds4

About 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203572) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203572
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCc1cc(Br)c(NCc2cc(C#N)n(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN4O2/c1-9-3-12(15)13(5-14(9)19(20)21)17-7-10-4-11(6-16)18(2)8-10/h3-5,8,17H,7H2,1-2H3
InChIKeyXSFGYFDDRIDEDP-UHFFFAOYSA-N
XLogP3.49
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.49
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

1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197
(2-bromo-4-methyl-5-nitrophenyl)cyanamide
CID 104815335
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 103202996
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 103203572) is 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile is Cc1cc(Br)c(NCc2cc(C#N)n(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is XSFGYFDDRIDEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-9-3-12(15)13(5-14(9)19(20)21)17-7-10-4-11(6-16)18(2)8-10/h3-5,8,17H,7H2,1-2H3.
What are the key properties of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 349.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).