N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide

C12H12N4O4 — CID 61241979

IUPACN-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])[nH]2)ccc1N
InChIInChI=1S/C12H12N4O4/c1-20-10-6-7(2-3-8(10)13)14-12(17)9-4-5-11(15-9)16(18)19/h2-6,15H,13H2,1H3,(H,14,17)
InChIKeyUNODOPIZBMAOIK-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.77
Rot. Bonds4

About N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide

N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 61241979) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID61241979
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc([N+](=O)[O-])[nH]2)ccc1N
InChIInChI=1S/C12H12N4O4/c1-20-10-6-7(2-3-8(10)13)14-12(17)9-4-5-11(15-9)16(18)19/h2-6,15H,13H2,1H3,(H,14,17)
InChIKeyUNODOPIZBMAOIK-UHFFFAOYSA-N
XLogP1.77
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113274645
3-(4-amino-3-methoxyphenyl)-1,1-dimethylurea
CID 79154526
N-(4-amino-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 115736650
N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113273956
N-(4-amino-3-methoxyphenyl)-5-ethylfuran-2-carboxamide
CID 79094156
N-(4-amino-3-methoxyphenyl)-2,6-difluorobenzamide
CID 61240247
N-(4-amino-3-methoxyphenyl)-2-methylpyrazole-3-carboxamide
CID 61239849
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
N-(4-amino-3-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 61241405
N-(4-amino-3-methoxyphenyl)-2-bromobenzamide
CID 61240435
N-(4-amino-3-methoxyphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 61240817
N-(4-amino-3-methoxyphenyl)-2-ethoxybenzamide
CID 61239481

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide (CID 61241979) is N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide is COc1cc(NC(=O)c2ccc([N+](=O)[O-])[nH]2)ccc1N.
What is the InChIKey of N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is UNODOPIZBMAOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-20-10-6-7(2-3-8(10)13)14-12(17)9-4-5-11(15-9)16(18)19/h2-6,15H,13H2,1H3,(H,14,17).
What are the key properties of N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide?
N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 276.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 61241979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).