N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide

C11H17N3O4 — CID 79382299

IUPACN-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide
SMILESCN(CC(C)(C)O)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H17N3O4/c1-11(2,16)7-13(4)10(15)9-5-8(14(17)18)6-12(9)3/h5-6,16H,7H2,1-4H3
InChIKeyLZSMPYVICYDSKP-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.78
Rot. Bonds4

About N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide

N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide (PubChem CID 79382299) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide
PubChem CID79382299
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC NameN-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide
SMILESCN(CC(C)(C)O)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H17N3O4/c1-11(2,16)7-13(4)10(15)9-5-8(14(17)18)6-12(9)3/h5-6,16H,7H2,1-4H3
InChIKeyLZSMPYVICYDSKP-UHFFFAOYSA-N
XLogP0.78
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.78
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

N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 79667578
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783706
N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
CID 160736234
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
N,1-dimethyl-N-[4-(methylamino)cyclohexyl]-4-nitropyrrole-2-carboxamide
CID 79117949
N-(2-bromoethyl)-1-methyl-4-nitro-N-pentan-3-ylpyrrole-2-carboxamide
CID 80671171
N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
CID 115318930
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 106143234
4-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 79385261

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide (CID 79382299) is N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide is CN(CC(C)(C)O)C(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide?
The InChIKey is LZSMPYVICYDSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,16)7-13(4)10(15)9-5-8(14(17)18)6-12(9)3/h5-6,16H,7H2,1-4H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide?
N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide has a molecular weight of 255.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 79382299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).