methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate

C9H7BrClNO3 — CID 139334042

IUPACmethyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)c(N)c(Br)c1Cl
InChIInChI=1S/C9H7BrClNO3/c1-15-9(14)5-2-4(3-13)8(12)6(10)7(5)11/h2-3H,12H2,1H3
InChIKeyOBOCSWFHASKWCZ-UHFFFAOYSA-N
MW292.52 g/mol
LogP2.28
Rot. Bonds2

About methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate

methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate (PubChem CID 139334042) has the molecular formula C9H7BrClNO3 and a molecular weight of 292.52 g/mol. Its IUPAC name is methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
PubChem CID139334042
Molecular FormulaC9H7BrClNO3
Molecular Weight292.52 g/mol
Exact Mass290.93
IUPAC Namemethyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)c(N)c(Br)c1Cl
InChIInChI=1S/C9H7BrClNO3/c1-15-9(14)5-2-4(3-13)8(12)6(10)7(5)11/h2-3H,12H2,1H3
InChIKeyOBOCSWFHASKWCZ-UHFFFAOYSA-N
XLogP2.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-2-chloro-5-formylbenzoate
CID 171024239
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
CID 164903786
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
methyl 2-chloro-5-formyl-4-hydroxybenzoate
CID 130063171
methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate
CID 90219695
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 2-bromo-4-formyl-5-hydroxybenzoate
CID 90036125
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 6-amino-2,3-dichloropyridine-4-carboxylate
CID 130951422
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate?
The IUPAC name of methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate (CID 139334042) is methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate.
What is the SMILES notation for methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate?
The canonical SMILES for methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate is COC(=O)c1cc(C=O)c(N)c(Br)c1Cl.
What is the InChIKey of methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate?
The InChIKey is OBOCSWFHASKWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO3/c1-15-9(14)5-2-4(3-13)8(12)6(10)7(5)11/h2-3H,12H2,1H3.
What are the key properties of methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate?
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate has a molecular weight of 292.52 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate is sourced from PubChem (CID 139334042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).