N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide

C12H11N3O4 — CID 28741041

IUPACN-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])c[nH]1)c1ccc(O)cc1
InChIInChI=1S/C12H11N3O4/c1-14(8-2-4-10(16)5-3-8)12(17)11-6-9(7-13-11)15(18)19/h2-7,13,16H,1H3
InChIKeyPNBXYVWLGUANCA-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.91
Rot. Bonds3

About N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide

N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide (PubChem CID 28741041) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
PubChem CID28741041
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])c[nH]1)c1ccc(O)cc1
InChIInChI=1S/C12H11N3O4/c1-14(8-2-4-10(16)5-3-8)12(17)11-6-9(7-13-11)15(18)19/h2-7,13,16H,1H3
InChIKeyPNBXYVWLGUANCA-UHFFFAOYSA-N
XLogP1.91
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.91
H-Bond Donors ≤ 52
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 N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide (CID 28741041) is N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide is CN(C(=O)c1cc([N+](=O)[O-])c[nH]1)c1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is PNBXYVWLGUANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-14(8-2-4-10(16)5-3-8)12(17)11-6-9(7-13-11)15(18)19/h2-7,13,16H,1H3.
What are the key properties of N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide?
N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 28741041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).