2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid

C11H14ClNO5 — CID 114009467

IUPAC2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CO)(CO)CO)cc1Cl
InChIInChI=1S/C11H14ClNO5/c12-9-3-7(1-2-8(9)10(17)18)13-11(4-14,5-15)6-16/h1-3,13-16H,4-6H2,(H,17,18)
InChIKeySOOUJLGRQVPOPR-UHFFFAOYSA-N
MW275.69 g/mol
LogP0.17
Rot. Bonds6

About 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid

2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid (PubChem CID 114009467) has the molecular formula C11H14ClNO5 and a molecular weight of 275.69 g/mol. Its IUPAC name is 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
PubChem CID114009467
Molecular FormulaC11H14ClNO5
Molecular Weight275.69 g/mol
Exact Mass275.06
IUPAC Name2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CO)(CO)CO)cc1Cl
InChIInChI=1S/C11H14ClNO5/c12-9-3-7(1-2-8(9)10(17)18)13-11(4-14,5-15)6-16/h1-3,13-16H,4-6H2,(H,17,18)
InChIKeySOOUJLGRQVPOPR-UHFFFAOYSA-N
XLogP0.17
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
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4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009475
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2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
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4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid (CID 114009467) is 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid is O=C(O)c1ccc(NC(CO)(CO)CO)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
The InChIKey is SOOUJLGRQVPOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5/c12-9-3-7(1-2-8(9)10(17)18)13-11(4-14,5-15)6-16/h1-3,13-16H,4-6H2,(H,17,18).
What are the key properties of 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid?
2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid has a molecular weight of 275.69 g/mol, XLogP of 0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid is sourced from PubChem (CID 114009467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).