4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid

C10H12ClNO6 — CID 162327890

IUPAC4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H6ClN.C4H6O6/c7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10/h1-4H,8H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyDAKNBKAOZAWSDK-LREBCSMRSA-N
MW277.66 g/mol
LogP-0.20
Rot. Bonds3

About 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid

4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 162327890) has the molecular formula C10H12ClNO6 and a molecular weight of 277.66 g/mol. Its IUPAC name is 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID162327890
Molecular FormulaC10H12ClNO6
Molecular Weight277.66 g/mol
Exact Mass277.04
IUPAC Name4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H6ClN.C4H6O6/c7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10/h1-4H,8H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyDAKNBKAOZAWSDK-LREBCSMRSA-N
XLogP-0.20
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 162327890) is 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid is Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is DAKNBKAOZAWSDK-LREBCSMRSA-N. The full InChI is InChI=1S/C6H6ClN.C4H6O6/c7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10/h1-4H,8H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid?
4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 277.66 g/mol, XLogP of -0.20, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroaniline;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 162327890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).