N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide

C13H19N3O4 — CID 115701147

IUPACN-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1(CO)CCCCC1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H19N3O4/c17-9-13(6-2-1-3-7-13)8-14-12(18)10-4-5-11(15-10)16(19)20/h4-5,15,17H,1-3,6-9H2,(H,14,18)
InChIKeyOBVRQKQCHQJZRM-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.60
Rot. Bonds5

About N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 115701147) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID115701147
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1(CO)CCCCC1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H19N3O4/c17-9-13(6-2-1-3-7-13)8-14-12(18)10-4-5-11(15-10)16(19)20/h4-5,15,17H,1-3,6-9H2,(H,14,18)
InChIKeyOBVRQKQCHQJZRM-UHFFFAOYSA-N
XLogP1.60
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.60
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'}

Analyze N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 65119424
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 112699653
2,6-dihydroxy-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 103890643
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methyl-3-nitrobenzamide
CID 115362547
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113276199
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
N-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517
N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 106132110
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 115362145
1-methyl-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82760434

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 115701147) is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCC1(CO)CCCCC1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is OBVRQKQCHQJZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-9-13(6-2-1-3-7-13)8-14-12(18)10-4-5-11(15-10)16(19)20/h4-5,15,17H,1-3,6-9H2,(H,14,18).
What are the key properties of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 281.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 115701147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).