1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

C13H17BrN2O3 — CID 61294681

IUPAC1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8-4-2-3-5-13(8,12(18)19)16-11(17)10-6-9(14)7-15-10/h6-8,15H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyLXCFWWGHTULEJI-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.54
Rot. Bonds3

About 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid

1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 61294681) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID61294681
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8-4-2-3-5-13(8,12(18)19)16-11(17)10-6-9(14)7-15-10/h6-8,15H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyLXCFWWGHTULEJI-UHFFFAOYSA-N
XLogP2.54
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295047
4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-1H-pyrrole-2-carboxamide
CID 62525276
1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294307
1-[(4-hydroxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61293759
1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 106850974
2-[1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclopentyl]acetic acid
CID 64671811
1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 79686107
N-[1-(aminomethyl)cyclopentyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 63887592
1-(cyclohexanecarbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 61293575
2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61293398
2-methyl-1-[(3-methyl-1,2-oxazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61292644

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 61294681) is 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)c1cc(Br)c[nH]1)C(=O)O.
What is the InChIKey of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is LXCFWWGHTULEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-4-2-3-5-13(8,12(18)19)16-11(17)10-6-9(14)7-15-10/h6-8,15H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61294681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).