3-carbamoyl-4-chlorophthalic acid

C9H6ClNO5 — CID 57075817

IUPAC3-carbamoyl-4-chlorophthalic acid
SMILESNC(=O)c1c(Cl)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H6ClNO5/c10-4-2-1-3(8(13)14)5(9(15)16)6(4)7(11)12/h1-2H,(H2,11,12)(H,13,14)(H,15,16)
InChIKeyYMOQGOUJZIFFJK-UHFFFAOYSA-N
MW243.60 g/mol
LogP0.84
Rot. Bonds3

About 3-carbamoyl-4-chlorophthalic acid

3-carbamoyl-4-chlorophthalic acid (PubChem CID 57075817) has the molecular formula C9H6ClNO5 and a molecular weight of 243.60 g/mol. Its IUPAC name is 3-carbamoyl-4-chlorophthalic acid.

Molecular Properties

Compound Name3-carbamoyl-4-chlorophthalic acid
PubChem CID57075817
Molecular FormulaC9H6ClNO5
Molecular Weight243.60 g/mol
Exact Mass242.99
IUPAC Name3-carbamoyl-4-chlorophthalic acid
SMILESNC(=O)c1c(Cl)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H6ClNO5/c10-4-2-1-3(8(13)14)5(9(15)16)6(4)7(11)12/h1-2H,(H2,11,12)(H,13,14)(H,15,16)
InChIKeyYMOQGOUJZIFFJK-UHFFFAOYSA-N
XLogP0.84
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.60
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-chlorophthalic acid?
The IUPAC name of 3-carbamoyl-4-chlorophthalic acid (CID 57075817) is 3-carbamoyl-4-chlorophthalic acid.
What is the SMILES notation for 3-carbamoyl-4-chlorophthalic acid?
The canonical SMILES for 3-carbamoyl-4-chlorophthalic acid is NC(=O)c1c(Cl)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-carbamoyl-4-chlorophthalic acid?
The InChIKey is YMOQGOUJZIFFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO5/c10-4-2-1-3(8(13)14)5(9(15)16)6(4)7(11)12/h1-2H,(H2,11,12)(H,13,14)(H,15,16).
What are the key properties of 3-carbamoyl-4-chlorophthalic acid?
3-carbamoyl-4-chlorophthalic acid has a molecular weight of 243.60 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-chlorophthalic acid is sourced from PubChem (CID 57075817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).