4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide

C13H19BrN2O2 — CID 62525276

IUPAC4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide
SMILESCC1CCCC(CO)(NC(=O)c2cc(Br)c[nH]2)C1
InChIInChI=1S/C13H19BrN2O2/c1-9-3-2-4-13(6-9,8-17)16-12(18)11-5-10(14)7-15-11/h5,7,9,15,17H,2-4,6,8H2,1H3,(H,16,18)
InChIKeyXBNAFTLWOFGDRK-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.45
Rot. Bonds3

About 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide (PubChem CID 62525276) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide
PubChem CID62525276
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide
SMILESCC1CCCC(CO)(NC(=O)c2cc(Br)c[nH]2)C1
InChIInChI=1S/C13H19BrN2O2/c1-9-3-2-4-13(6-9,8-17)16-12(18)11-5-10(14)7-15-11/h5,7,9,15,17H,2-4,6,8H2,1H3,(H,16,18)
InChIKeyXBNAFTLWOFGDRK-UHFFFAOYSA-N
XLogP2.45
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(hydroxymethyl)-3-methylcyclohexyl]-6-oxo-1H-pyridine-3-carboxamide
CID 62525635
2-[1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclopentyl]acetic acid
CID 64671811
N-[1-(aminomethyl)cyclopentyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 63887592
5-bromo-2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 107729897
4-bromo-2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62527563
5-bromo-2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62525811
2-hydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-6-oxo-1H-pyridine-4-carboxamide
CID 62525984
5-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 62527720
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294681
2,6-dihydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 107690075
2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-4-methylbenzamide
CID 106861928
2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide
CID 114328607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide (CID 62525276) is 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide is CC1CCCC(CO)(NC(=O)c2cc(Br)c[nH]2)C1.
What is the InChIKey of 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide?
The InChIKey is XBNAFTLWOFGDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9-3-2-4-13(6-9,8-17)16-12(18)11-5-10(14)7-15-11/h5,7,9,15,17H,2-4,6,8H2,1H3,(H,16,18).
What are the key properties of 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide has a molecular weight of 315.21 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 62525276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).