N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide

C13H11F2N3O4 — CID 18102127

IUPACN-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3O4/c1-17-7-9(18(20)21)6-11(17)12(19)16-8-2-4-10(5-3-8)22-13(14)15/h2-7,13H,1H3,(H,16,19)
InChIKeyQNNRKIJNSNUXLY-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.79
Rot. Bonds5

About N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide

N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 18102127) has the molecular formula C13H11F2N3O4 and a molecular weight of 311.24 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID18102127
Molecular FormulaC13H11F2N3O4
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC NameN-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3O4/c1-17-7-9(18(20)21)6-11(17)12(19)16-8-2-4-10(5-3-8)22-13(14)15/h2-7,13H,1H3,(H,16,19)
InChIKeyQNNRKIJNSNUXLY-UHFFFAOYSA-N
XLogP2.79
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.79
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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Related Compounds

methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 43599966
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
CID 18102066
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
1-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]-3-phenylurea
CID 118706462
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102003
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 18102127) is N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is QNNRKIJNSNUXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4/c1-17-7-9(18(20)21)6-11(17)12(19)16-8-2-4-10(5-3-8)22-13(14)15/h2-7,13H,1H3,(H,16,19).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 311.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 18102127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).