N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

C12H10FN3O4 — CID 64780503

IUPACN-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C12H10FN3O4/c1-15-6-8(16(19)20)5-10(15)12(18)14-7-2-3-11(17)9(13)4-7/h2-6,17H,1H3,(H,14,18)
InChIKeyDWAFWJLNKHPDMO-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.03
Rot. Bonds3

About N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 64780503) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID64780503
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC NameN-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C12H10FN3O4/c1-15-6-8(16(19)20)5-10(15)12(18)14-7-2-3-11(17)9(13)4-7/h2-6,17H,1H3,(H,14,18)
InChIKeyDWAFWJLNKHPDMO-UHFFFAOYSA-N
XLogP2.03
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(3-methoxyphenyl)-1-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 18102038
N-(4-methoxyphenyl)-1-methyl-4-nitro-pyrrole-2-carboxamide
CID 31843443
N-(2-fluorophenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102102
N-(3,4-difluorophenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102213
N-(2-fluoro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 64788048
5-(3-fluoro-4-hydroxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170782647
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-methyl-4-nitropyrrole-2-carboxamide;hydrate
CID 139049048
N-(4-fluorophenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102043
N-(3-fluorophenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102064
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102127
N-[2-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102129
1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
CID 18102179

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 64780503) is N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is DWAFWJLNKHPDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-15-6-8(16(19)20)5-10(15)12(18)14-7-2-3-11(17)9(13)4-7/h2-6,17H,1H3,(H,14,18).
What are the key properties of N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 279.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-hydroxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 64780503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).