1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile

C14H14N4O2 — CID 103203197

IUPAC1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
SMILESCc1cc(NCc2cc(C#N)n(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O2/c1-10-5-12(3-4-14(10)18(19)20)16-8-11-6-13(7-15)17(2)9-11/h3-6,9,16H,8H2,1-2H3
InChIKeyKVLWLKWIWRIIIY-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.73
Rot. Bonds4

About 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile

1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile (PubChem CID 103203197) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
PubChem CID103203197
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
SMILESCc1cc(NCc2cc(C#N)n(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O2/c1-10-5-12(3-4-14(10)18(19)20)16-8-11-6-13(7-15)17(2)9-11/h3-6,9,16H,8H2,1-2H3
InChIKeyKVLWLKWIWRIIIY-UHFFFAOYSA-N
XLogP2.73
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.73
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

4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203572
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202497
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile (CID 103203197) is 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile is Cc1cc(NCc2cc(C#N)n(C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile?
The InChIKey is KVLWLKWIWRIIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-10-5-12(3-4-14(10)18(19)20)16-8-11-6-13(7-15)17(2)9-11/h3-6,9,16H,8H2,1-2H3.
What are the key properties of 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile has a molecular weight of 270.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).