2-chloro-5-(phthalazin-1-ylamino)benzoic acid

C15H10ClN3O2 — CID 60860552

IUPAC2-chloro-5-(phthalazin-1-ylamino)benzoic acid
SMILESO=C(O)c1cc(Nc2nncc3ccccc23)ccc1Cl
InChIInChI=1S/C15H10ClN3O2/c16-13-6-5-10(7-12(13)15(20)21)18-14-11-4-2-1-3-9(11)8-17-19-14/h1-8H,(H,18,19)(H,20,21)
InChIKeyMNSMWDHZEXKMDA-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.72
Rot. Bonds3

About 2-chloro-5-(phthalazin-1-ylamino)benzoic acid

2-chloro-5-(phthalazin-1-ylamino)benzoic acid (PubChem CID 60860552) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 2-chloro-5-(phthalazin-1-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(phthalazin-1-ylamino)benzoic acid
PubChem CID60860552
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name2-chloro-5-(phthalazin-1-ylamino)benzoic acid
SMILESO=C(O)c1cc(Nc2nncc3ccccc23)ccc1Cl
InChIInChI=1S/C15H10ClN3O2/c16-13-6-5-10(7-12(13)15(20)21)18-14-11-4-2-1-3-9(11)8-17-19-14/h1-8H,(H,18,19)(H,20,21)
InChIKeyMNSMWDHZEXKMDA-UHFFFAOYSA-N
XLogP3.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(phthalazin-1-ylamino)phenol
CID 4131718
N-(1H-indol-5-yl)phthalazin-1-amine
CID 59373118
N-(3,4-dichlorophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025550
5-(4-carbamoyl-3-chloroanilino)-2-chlorobenzoic acid
CID 62945822
2-(3,4-dichloroanilino)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 63536957
2-(phthalazin-1-ylamino)acetamide
CID 43395562
2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
CID 60860716
N-[3-(2-aminoethoxy)phenyl]phthalazin-1-amine
CID 63121028
2-chloro-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65272830
2-chloro-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 63500586
2-chloro-5-[(6-methoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331229
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(phthalazin-1-ylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(phthalazin-1-ylamino)benzoic acid (CID 60860552) is 2-chloro-5-(phthalazin-1-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(phthalazin-1-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(phthalazin-1-ylamino)benzoic acid is O=C(O)c1cc(Nc2nncc3ccccc23)ccc1Cl.
What is the InChIKey of 2-chloro-5-(phthalazin-1-ylamino)benzoic acid?
The InChIKey is MNSMWDHZEXKMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-13-6-5-10(7-12(13)15(20)21)18-14-11-4-2-1-3-9(11)8-17-19-14/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 2-chloro-5-(phthalazin-1-ylamino)benzoic acid?
2-chloro-5-(phthalazin-1-ylamino)benzoic acid has a molecular weight of 299.72 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(phthalazin-1-ylamino)benzoic acid is sourced from PubChem (CID 60860552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).