2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid

C15H7Br4ClN2O5 — CID 3327160

IUPAC2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid
SMILESO=C(NNC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O)c1cc(Cl)ccc1O
InChIInChI=1S/C15H7Br4ClN2O5/c16-9-7(8(15(26)27)10(17)12(19)11(9)18)14(25)22-21-13(24)5-3-4(20)1-2-6(5)23/h1-3,23H,(H,21,24)(H,22,25)(H,26,27)
InChIKeyUYAHTQNTKJLBMD-UHFFFAOYSA-N
MW650.30 g/mol
LogP4.87
Rot. Bonds3

About 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid

2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid (PubChem CID 3327160) has the molecular formula C15H7Br4ClN2O5 and a molecular weight of 650.30 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid
PubChem CID3327160
Molecular FormulaC15H7Br4ClN2O5
Molecular Weight650.30 g/mol
Exact Mass645.68
IUPAC Name2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid
SMILESO=C(NNC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O)c1cc(Cl)ccc1O
InChIInChI=1S/C15H7Br4ClN2O5/c16-9-7(8(15(26)27)10(17)12(19)11(9)18)14(25)22-21-13(24)5-3-4(20)1-2-6(5)23/h1-3,23H,(H,21,24)(H,22,25)(H,26,27)
InChIKeyUYAHTQNTKJLBMD-UHFFFAOYSA-N
XLogP4.87
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.30
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxy-N-sulfanylbenzamide
CID 130240285
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
2-[(5-chloro-2-hydroxybenzoyl)amino]acetic acid
CID 15858288
5-chloro-N'-(3,3-difluoro-2,2-dimethylbutanoyl)-2-hydroxybenzohydrazide
CID 166235169
5-chloro-N'-[4-(ethylsulfanylmethyl)benzoyl]-2-hydroxybenzohydrazide
CID 55902498
2-[(4-bromo-2-hydroxybenzoyl)amino]-5-chlorobenzoic acid
CID 63405092
N-(3-bromo-5-chlorophenyl)-5-chloro-2-hydroxybenzamide
CID 177120584
5-chloro-N-(2-fluoro-4-hydroxyphenyl)-2-hydroxybenzamide
CID 64793866
5-chloro-N-cyclopent-3-en-1-yl-2-hydroxybenzamide
CID 115696810
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936
CID 67784559
CID 67784559
N-(3-amino-4-bromophenyl)-5-chloro-2-hydroxybenzamide
CID 79767581

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid (CID 3327160) is 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid is O=C(NNC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O)c1cc(Cl)ccc1O.
What is the InChIKey of 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid?
The InChIKey is UYAHTQNTKJLBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br4ClN2O5/c16-9-7(8(15(26)27)10(17)12(19)11(9)18)14(25)22-21-13(24)5-3-4(20)1-2-6(5)23/h1-3,23H,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid?
2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid has a molecular weight of 650.30 g/mol, XLogP of 4.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-[[(5-chloro-2-hydroxybenzoyl)amino]carbamoyl]benzoic acid is sourced from PubChem (CID 3327160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).