N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide

C13H17N3O4 — CID 43640511

IUPACN,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
SMILESO=C(c1cc([N+](=O)[O-])cn1C1CC1)N(CCO)C1CC1
InChIInChI=1S/C13H17N3O4/c17-6-5-14(9-1-2-9)13(18)12-7-11(16(19)20)8-15(12)10-3-4-10/h7-10,17H,1-6H2
InChIKeyMYJSRMSJORIAFZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.33
Rot. Bonds6

About N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide

N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide (PubChem CID 43640511) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
PubChem CID43640511
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide
SMILESO=C(c1cc([N+](=O)[O-])cn1C1CC1)N(CCO)C1CC1
InChIInChI=1S/C13H17N3O4/c17-6-5-14(9-1-2-9)13(18)12-7-11(16(19)20)8-15(12)10-3-4-10/h7-10,17H,1-6H2
InChIKeyMYJSRMSJORIAFZ-UHFFFAOYSA-N
XLogP1.33
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.33
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

2-[(1-cyclopropyl-4-nitropyrrole-2-carbonyl)-methylamino]propanoic acid
CID 62626748
1-cyclopropyl-N-(2,3-dihydroxypropyl)-4-nitropyrrole-2-carboxamide
CID 66176627
1-cyclopropyl-4-nitro-N-(1H-pyrrol-3-ylmethyl)pyrrole-2-carboxamide
CID 106385903
N-(azetidin-3-yl)-1-cyclopropyl-4-nitropyrrole-2-carboxamide
CID 66185142
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea
CID 110908553
(1-cyclopropyl-4-nitropyrrol-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81197740
1-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4-nitropyrrole-2-carboxamide
CID 104981753
N-cyclobutyl-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 102684366
1-cyclopropyl-N-[3-(ethylamino)propyl]-4-nitropyrrole-2-carboxamide
CID 43640525
1-methyl-4-nitro-N-piperidin-4-yl-N-propylpyrrole-2-carboxamide
CID 60805753
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405

Frequently Asked Questions

What is the IUPAC name of N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide?
The IUPAC name of N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide (CID 43640511) is N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide is O=C(c1cc([N+](=O)[O-])cn1C1CC1)N(CCO)C1CC1.
What is the InChIKey of N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide?
The InChIKey is MYJSRMSJORIAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-6-5-14(9-1-2-9)13(18)12-7-11(16(19)20)8-15(12)10-3-4-10/h7-10,17H,1-6H2.
What are the key properties of N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide?
N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dicyclopropyl-N-(2-hydroxyethyl)-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43640511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).