N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

C13H13N3O4 — CID 31843443

IUPACN-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1
InChIInChI=1S/C13H13N3O4/c1-15-8-10(16(18)19)7-12(15)13(17)14-9-3-5-11(20-2)6-4-9/h3-8H,1-2H3,(H,14,17)
InChIKeyKHKGUKAFURPZLS-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.19
Rot. Bonds4

About N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 31843443) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID31843443
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1
InChIInChI=1S/C13H13N3O4/c1-15-8-10(16(18)19)7-12(15)13(17)14-9-3-5-11(20-2)6-4-9/h3-8H,1-2H3,(H,14,17)
InChIKeyKHKGUKAFURPZLS-UHFFFAOYSA-N
XLogP2.19
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.19
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 N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 31843443) is N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is KHKGUKAFURPZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-15-8-10(16(18)19)7-12(15)13(17)14-9-3-5-11(20-2)6-4-9/h3-8H,1-2H3,(H,14,17).
What are the key properties of N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 31843443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).