methyl 2-amino-5-bromobenzoate;hydrobromide

C8H9Br2NO2 — CID 162716594

IUPACmethyl 2-amino-5-bromobenzoate;hydrobromide
SMILESBr.COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C8H8BrNO2.BrH/c1-12-8(11)6-4-5(9)2-3-7(6)10;/h2-4H,10H2,1H3;1H
InChIKeyJXRSQGOXFTVRLQ-UHFFFAOYSA-N
MW310.97 g/mol
LogP2.40
Rot. Bonds1

About methyl 2-amino-5-bromobenzoate;hydrobromide

methyl 2-amino-5-bromobenzoate;hydrobromide (PubChem CID 162716594) has the molecular formula C8H9Br2NO2 and a molecular weight of 310.97 g/mol. Its IUPAC name is methyl 2-amino-5-bromobenzoate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-amino-5-bromobenzoate;hydrobromide
PubChem CID162716594
Molecular FormulaC8H9Br2NO2
Molecular Weight310.97 g/mol
Exact Mass308.90
IUPAC Namemethyl 2-amino-5-bromobenzoate;hydrobromide
SMILESBr.COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C8H8BrNO2.BrH/c1-12-8(11)6-4-5(9)2-3-7(6)10;/h2-4H,10H2,1H3;1H
InChIKeyJXRSQGOXFTVRLQ-UHFFFAOYSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.97
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
methyl 2-amino-5-methoxybenzoate
CID 13052275
CID 144556963
CID 144556963
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
methyl 3-amino-5-bromo-2-iodobenzoate
CID 63022282
methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-bromobenzoate;hydrobromide?
The IUPAC name of methyl 2-amino-5-bromobenzoate;hydrobromide (CID 162716594) is methyl 2-amino-5-bromobenzoate;hydrobromide.
What is the SMILES notation for methyl 2-amino-5-bromobenzoate;hydrobromide?
The canonical SMILES for methyl 2-amino-5-bromobenzoate;hydrobromide is Br.COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of methyl 2-amino-5-bromobenzoate;hydrobromide?
The InChIKey is JXRSQGOXFTVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.BrH/c1-12-8(11)6-4-5(9)2-3-7(6)10;/h2-4H,10H2,1H3;1H.
What are the key properties of methyl 2-amino-5-bromobenzoate;hydrobromide?
methyl 2-amino-5-bromobenzoate;hydrobromide has a molecular weight of 310.97 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-bromobenzoate;hydrobromide is sourced from PubChem (CID 162716594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).