2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid

C11H10BrNO3 — CID 68925977

IUPAC2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CC1c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO3/c12-7-3-1-6(2-4-7)8-5-11(8,9(13)14)10(15)16/h1-4,8H,5H2,(H2,13,14)(H,15,16)
InChIKeyXNFUNPMPDOUQFW-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.49
Rot. Bonds3

About 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid

2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid (PubChem CID 68925977) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid
PubChem CID68925977
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid
SMILESNC(=O)C1(C(=O)O)CC1c1ccc(Br)cc1
InChIInChI=1S/C11H10BrNO3/c12-7-3-1-6(2-4-7)8-5-11(8,9(13)14)10(15)16/h1-4,8H,5H2,(H2,13,14)(H,15,16)
InChIKeyXNFUNPMPDOUQFW-UHFFFAOYSA-N
XLogP1.49
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromophenyl)cyclopropanecarboxylic acid
CID 301541
rac-(1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 12586658
(1S,2S)-2-(4-bromophenyl)cyclopropanecarboxylic acid
CID 40515061
3-(4-Bromophenyl)-3-carbamoylpropanoic acid
CID 68836050
(1R,2S)-2-(4-Bromophenyl)cyclopropanecarboxylic Acid
CID 40515058
1-Carbamoyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 13416183
1-[1-Amino-3-[2-bromo-5-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]cyclopropane-1-carboxylic acid
CID 66606756
1-Carbamoyl-2-fluoro-2-phenylcyclopropane-1-carboxylic acid
CID 67468239
1-Carbamoyl-2-(2-fluorophenyl)cyclopropane-1-carboxylic acid
CID 67468241
1-Carbamoyl-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68925993
1-Carbamoyl-2,3-difluoro-2-phenylcyclopropane-1-carboxylic acid
CID 174883761
(2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013697

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid (CID 68925977) is 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid is NC(=O)C1(C(=O)O)CC1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid?
The InChIKey is XNFUNPMPDOUQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-7-3-1-6(2-4-7)8-5-11(8,9(13)14)10(15)16/h1-4,8H,5H2,(H2,13,14)(H,15,16).
What are the key properties of 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid?
2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-carbamoylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68925977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).