N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide

C12H17N3O4 — CID 102684366

IUPACN-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)N(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-13-10(5-6-11(13)15(18)19)12(17)14(7-8-16)9-3-2-4-9/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyRUSKMWIIMFKNFN-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.92
Rot. Bonds5

About N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide

N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 102684366) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID102684366
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)N(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-13-10(5-6-11(13)15(18)19)12(17)14(7-8-16)9-3-2-4-9/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyRUSKMWIIMFKNFN-UHFFFAOYSA-N
XLogP0.92
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.92
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

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 80661885
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 102861526
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545
N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
CID 43640511
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 114751180
1-N,4-N-dicyclohexyl-1-N,4-N-bis(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 3317185
4-[methyl-(1-methyl-5-nitropyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66235723
N-cyclopentyl-N-(2-hydroxyethyl)-3-methylthiophene-2-carboxamide
CID 54994213

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 102684366) is N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide is Cn1c(C(=O)N(CCO)C2CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is RUSKMWIIMFKNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-13-10(5-6-11(13)15(18)19)12(17)14(7-8-16)9-3-2-4-9/h5-6,9,16H,2-4,7-8H2,1H3.
What are the key properties of N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 267.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 102684366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).