5-bromo-3-(ethylamino)-2-methylbenzoic acid

C10H12BrNO2 — CID 123273936

IUPAC5-bromo-3-(ethylamino)-2-methylbenzoic acid
SMILESCCNc1cc(Br)cc(C(=O)O)c1C
InChIInChI=1S/C10H12BrNO2/c1-3-12-9-5-7(11)4-8(6(9)2)10(13)14/h4-5,12H,3H2,1-2H3,(H,13,14)
InChIKeySPRZQOCAZAMBOS-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.89
Rot. Bonds3

About 5-bromo-3-(ethylamino)-2-methylbenzoic acid

5-bromo-3-(ethylamino)-2-methylbenzoic acid (PubChem CID 123273936) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 5-bromo-3-(ethylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-3-(ethylamino)-2-methylbenzoic acid
PubChem CID123273936
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name5-bromo-3-(ethylamino)-2-methylbenzoic acid
SMILESCCNc1cc(Br)cc(C(=O)O)c1C
InChIInChI=1S/C10H12BrNO2/c1-3-12-9-5-7(11)4-8(6(9)2)10(13)14/h4-5,12H,3H2,1-2H3,(H,13,14)
InChIKeySPRZQOCAZAMBOS-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-3-(3-methoxypropanoylamino)-2-methylbenzoic acid
CID 126833558
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
2,5-dibromo-3-methylbenzoic acid
CID 11850381
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
5-bromo-2-chloro-3-ethylbenzoic acid
CID 20977666
5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
CID 162371314
4-carbamoyl-3-(ethylamino)-2,5-dimethylbenzoic acid;hydrochloride
CID 87386659
4-(ethylamino)-5-nitrophthalic acid
CID 4244645

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(ethylamino)-2-methylbenzoic acid?
The IUPAC name of 5-bromo-3-(ethylamino)-2-methylbenzoic acid (CID 123273936) is 5-bromo-3-(ethylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-bromo-3-(ethylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-bromo-3-(ethylamino)-2-methylbenzoic acid is CCNc1cc(Br)cc(C(=O)O)c1C.
What is the InChIKey of 5-bromo-3-(ethylamino)-2-methylbenzoic acid?
The InChIKey is SPRZQOCAZAMBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-3-12-9-5-7(11)4-8(6(9)2)10(13)14/h4-5,12H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-bromo-3-(ethylamino)-2-methylbenzoic acid?
5-bromo-3-(ethylamino)-2-methylbenzoic acid has a molecular weight of 258.11 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(ethylamino)-2-methylbenzoic acid is sourced from PubChem (CID 123273936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).