1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide

C12H11N3O3 — CID 18102032

IUPAC1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
InChIInChI=1S/C12H11N3O3/c1-14-8-10(15(17)18)7-11(14)12(16)13-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,16)
InChIKeySTZKXNJTJAWSAZ-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.19
Rot. Bonds3

About 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide

1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide (PubChem CID 18102032) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide
PubChem CID18102032
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
InChIInChI=1S/C12H11N3O3/c1-14-8-10(15(17)18)7-11(14)12(16)13-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,16)
InChIKeySTZKXNJTJAWSAZ-UHFFFAOYSA-N
XLogP2.19
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide (CID 18102032) is 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1ccccc1.
What is the InChIKey of 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide?
The InChIKey is STZKXNJTJAWSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-14-8-10(15(17)18)7-11(14)12(16)13-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,16).
What are the key properties of 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide?
1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide has a molecular weight of 245.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-phenylpyrrole-2-carboxamide is sourced from PubChem (CID 18102032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).