4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid

C19H17N3O4 — CID 44568500

IUPAC4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIInChI=1S/C19H17N3O4/c1-20-13-17(11-18(20)19(23)24)21(12-14-5-3-2-4-6-14)15-7-9-16(10-8-15)22(25)26/h2-11,13H,12H2,1H3,(H,23,24)
InChIKeyUYZMGCAMZWVJGZ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.97
Rot. Bonds6

About 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid

4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid (PubChem CID 44568500) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid
PubChem CID44568500
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIInChI=1S/C19H17N3O4/c1-20-13-17(11-18(20)19(23)24)21(12-14-5-3-2-4-6-14)15-7-9-16(10-8-15)22(25)26/h2-11,13H,12H2,1H3,(H,23,24)
InChIKeyUYZMGCAMZWVJGZ-UHFFFAOYSA-N
XLogP3.97
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid (CID 44568500) is 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid is Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)O.
What is the InChIKey of 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is UYZMGCAMZWVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-20-13-17(11-18(20)19(23)24)21(12-14-5-3-2-4-6-14)15-7-9-16(10-8-15)22(25)26/h2-11,13H,12H2,1H3,(H,23,24).
What are the key properties of 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid?
4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 44568500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).