1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid

C7H8BrNO2 — CID 19050510

IUPAC1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(C(=O)O)C=C(Br)C=CC1
InChIInChI=1S/C7H8BrNO2/c8-5-2-1-3-7(9,4-5)6(10)11/h1-2,4H,3,9H2,(H,10,11)
InChIKeyVSVKVEDRTQCLIN-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.01
Rot. Bonds1

About 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid

1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 19050510) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID19050510
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(C(=O)O)C=C(Br)C=CC1
InChIInChI=1S/C7H8BrNO2/c8-5-2-1-3-7(9,4-5)6(10)11/h1-2,4H,3,9H2,(H,10,11)
InChIKeyVSVKVEDRTQCLIN-UHFFFAOYSA-N
XLogP1.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid (CID 19050510) is 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid is NC1(C(=O)O)C=C(Br)C=CC1.
What is the InChIKey of 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VSVKVEDRTQCLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c8-5-2-1-3-7(9,4-5)6(10)11/h1-2,4H,3,9H2,(H,10,11).
What are the key properties of 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid?
1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 218.05 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-bromocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 19050510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).