N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide

C13H19N3O4 — CID 102634739

IUPACN-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])n1C)C1CCCCC1O
InChIInChI=1S/C13H19N3O4/c1-14-10(7-8-12(14)16(19)20)13(18)15(2)9-5-3-4-6-11(9)17/h7-9,11,17H,3-6H2,1-2H3
InChIKeyIVRLQQOWFWDMGU-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.31
Rot. Bonds3

About N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide

N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide (PubChem CID 102634739) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
PubChem CID102634739
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
SMILESCN(C(=O)c1ccc([N+](=O)[O-])n1C)C1CCCCC1O
InChIInChI=1S/C13H19N3O4/c1-14-10(7-8-12(14)16(19)20)13(18)15(2)9-5-3-4-6-11(9)17/h7-9,11,17H,3-6H2,1-2H3
InChIKeyIVRLQQOWFWDMGU-UHFFFAOYSA-N
XLogP1.31
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide (CID 102634739) is N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide is CN(C(=O)c1ccc([N+](=O)[O-])n1C)C1CCCCC1O.
What is the InChIKey of N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
The InChIKey is IVRLQQOWFWDMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-14-10(7-8-12(14)16(19)20)13(18)15(2)9-5-3-4-6-11(9)17/h7-9,11,17H,3-6H2,1-2H3.
What are the key properties of N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide?
N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclohexyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 102634739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).