4-chloroaniline;2-hydroxybutanedioic acid

C10H12ClNO5 — CID 174575760

IUPAC4-chloroaniline;2-hydroxybutanedioic acid
SMILESNc1ccc(Cl)cc1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C6H6ClN.C4H6O5/c7-5-1-3-6(8)4-2-5;5-2(4(8)9)1-3(6)7/h1-4H,8H2;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyNIBBVOFUODFZQD-UHFFFAOYSA-N
MW261.66 g/mol
LogP0.83
Rot. Bonds3

About 4-chloroaniline;2-hydroxybutanedioic acid

4-chloroaniline;2-hydroxybutanedioic acid (PubChem CID 174575760) has the molecular formula C10H12ClNO5 and a molecular weight of 261.66 g/mol. Its IUPAC name is 4-chloroaniline;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name4-chloroaniline;2-hydroxybutanedioic acid
PubChem CID174575760
Molecular FormulaC10H12ClNO5
Molecular Weight261.66 g/mol
Exact Mass261.04
IUPAC Name4-chloroaniline;2-hydroxybutanedioic acid
SMILESNc1ccc(Cl)cc1.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C6H6ClN.C4H6O5/c7-5-1-3-6(8)4-2-5;5-2(4(8)9)1-3(6)7/h1-4H,8H2;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyNIBBVOFUODFZQD-UHFFFAOYSA-N
XLogP0.83
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;2-hydroxybutanedioic acid?
The IUPAC name of 4-chloroaniline;2-hydroxybutanedioic acid (CID 174575760) is 4-chloroaniline;2-hydroxybutanedioic acid.
What is the SMILES notation for 4-chloroaniline;2-hydroxybutanedioic acid?
The canonical SMILES for 4-chloroaniline;2-hydroxybutanedioic acid is Nc1ccc(Cl)cc1.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 4-chloroaniline;2-hydroxybutanedioic acid?
The InChIKey is NIBBVOFUODFZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C4H6O5/c7-5-1-3-6(8)4-2-5;5-2(4(8)9)1-3(6)7/h1-4H,8H2;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 4-chloroaniline;2-hydroxybutanedioic acid?
4-chloroaniline;2-hydroxybutanedioic acid has a molecular weight of 261.66 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroaniline;2-hydroxybutanedioic acid is sourced from PubChem (CID 174575760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).