methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate

C14H15N3O4 — CID 79407036

IUPACmethyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C14H15N3O4/c1-9-3-4-10(7-13(9)17(19)20)15-8-11-5-6-12(16-11)14(18)21-2/h3-7,15-16H,8H2,1-2H3
InChIKeyKNBNESHGMRELPU-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.63
Rot. Bonds5

About methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79407036) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79407036
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C14H15N3O4/c1-9-3-4-10(7-13(9)17(19)20)15-8-11-5-6-12(16-11)14(18)21-2/h3-7,15-16H,8H2,1-2H3
InChIKeyKNBNESHGMRELPU-UHFFFAOYSA-N
XLogP2.63
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate (CID 79407036) is methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is KNBNESHGMRELPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9-3-4-10(7-13(9)17(19)20)15-8-11-5-6-12(16-11)14(18)21-2/h3-7,15-16H,8H2,1-2H3.
What are the key properties of methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79407036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).