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

C14H19BrN2O3 — CID 120546231

IUPAC2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-14(6-4-3-5-10(14)13(19)20)16-12(18)11-7-9(15)8-17(11)2/h7-8,10H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCJSBKDJSWYYGQD-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.55
Rot. Bonds3

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

2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546231) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546231
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-14(6-4-3-5-10(14)13(19)20)16-12(18)11-7-9(15)8-17(11)2/h7-8,10H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyCJSBKDJSWYYGQD-UHFFFAOYSA-N
XLogP2.55
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 120546231) is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is Cn1cc(Br)cc1C(=O)NC1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is CJSBKDJSWYYGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-14(6-4-3-5-10(14)13(19)20)16-12(18)11-7-9(15)8-17(11)2/h7-8,10H,3-6H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 343.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).