N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide

C14H21N3O4 — CID 65119424

IUPACN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESCC1(C)CCC(O)(CNC(=O)c2ccc([N+](=O)[O-])[nH]2)CC1
InChIInChI=1S/C14H21N3O4/c1-13(2)5-7-14(19,8-6-13)9-15-12(18)10-3-4-11(16-10)17(20)21/h3-4,16,19H,5-9H2,1-2H3,(H,15,18)
InChIKeyHXOWNINUIYPMGG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.98
Rot. Bonds4

About N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 65119424) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID65119424
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESCC1(C)CCC(O)(CNC(=O)c2ccc([N+](=O)[O-])[nH]2)CC1
InChIInChI=1S/C14H21N3O4/c1-13(2)5-7-14(19,8-6-13)9-15-12(18)10-3-4-11(16-10)17(20)21/h3-4,16,19H,5-9H2,1-2H3,(H,15,18)
InChIKeyHXOWNINUIYPMGG-UHFFFAOYSA-N
XLogP1.98
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 115701147
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
4,5-dichloro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1H-pyrrole-2-carboxamide
CID 65118932
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113276199
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
N-(2-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038
1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82760434
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 65119424) is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide is CC1(C)CCC(O)(CNC(=O)c2ccc([N+](=O)[O-])[nH]2)CC1.
What is the InChIKey of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is HXOWNINUIYPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-13(2)5-7-14(19,8-6-13)9-15-12(18)10-3-4-11(16-10)17(20)21/h3-4,16,19H,5-9H2,1-2H3,(H,15,18).
What are the key properties of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 65119424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).