1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide

C13H19N3O4 — CID 43639717

IUPAC1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C13H19N3O4/c1-2-15-8-10(16(19)20)7-12(15)13(18)14-9-3-5-11(17)6-4-9/h7-9,11,17H,2-6H2,1H3,(H,14,18)
InChIKeyGOMLPYNVDYEZFK-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.45
Rot. Bonds4

About 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide

1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide (PubChem CID 43639717) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
PubChem CID43639717
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C13H19N3O4/c1-2-15-8-10(16(19)20)7-12(15)13(18)14-9-3-5-11(17)6-4-9/h7-9,11,17H,2-6H2,1H3,(H,14,18)
InChIKeyGOMLPYNVDYEZFK-UHFFFAOYSA-N
XLogP1.45
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-(8-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 61237906
1-ethyl-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-nitropyrrole-2-carboxamide
CID 114630719
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
N-(2-amino-4-ethoxycyclobutyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 66196848
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107
N-(2-methylpiperidin-4-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 106995308
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
4-amino-N-(4-hydroxycyclohexyl)-1-propylpyrrole-2-carboxamide
CID 43642114
4-bromo-1-ethyl-N-(4-methylcyclohexyl)pyrrole-2-carboxamide
CID 43640965

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide (CID 43639717) is 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide is CCn1cc([N+](=O)[O-])cc1C(=O)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide?
The InChIKey is GOMLPYNVDYEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-15-8-10(16(19)20)7-12(15)13(18)14-9-3-5-11(17)6-4-9/h7-9,11,17H,2-6H2,1H3,(H,14,18).
What are the key properties of 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide?
1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4-hydroxycyclohexyl)-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 43639717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).