3-chlorobenzoic acid;3-iminoisoindol-1-amine

C15H12ClN3O2 — CID 23223243

IUPAC3-chlorobenzoic acid;3-iminoisoindol-1-amine
SMILESO=C(O)c1cccc(Cl)c1.[H]/N=C1\N=C(N)c2ccccc21
InChIInChI=1S/C8H7N3.C7H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7;8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,9,10,11);1-4H,(H,9,10)
InChIKeyOSQKTYXGBKLKGS-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.77
Rot. Bonds1

About 3-chlorobenzoic acid;3-iminoisoindol-1-amine

3-chlorobenzoic acid;3-iminoisoindol-1-amine (PubChem CID 23223243) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-chlorobenzoic acid;3-iminoisoindol-1-amine.

Molecular Properties

Compound Name3-chlorobenzoic acid;3-iminoisoindol-1-amine
PubChem CID23223243
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name3-chlorobenzoic acid;3-iminoisoindol-1-amine
SMILESO=C(O)c1cccc(Cl)c1.[H]/N=C1\N=C(N)c2ccccc21
InChIInChI=1S/C8H7N3.C7H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7;8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,9,10,11);1-4H,(H,9,10)
InChIKeyOSQKTYXGBKLKGS-UHFFFAOYSA-N
XLogP2.77
TPSA99.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;3-chlorobenzoic acid
CID 162034638
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-iminoisoindol-1-amine;2-phenoxyacetic acid
CID 70201517
2-(3-chlorobenzoyl)indene-1,3-dione
CID 22648334
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017
3-chlorobenzoic acid;7-hydroxy-3-methylpyrrolo[2,3-b]pyridine
CID 67500366
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
3-(3-chlorophenyl)iminoisoindol-1-amine
CID 705547

Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzoic acid;3-iminoisoindol-1-amine?
The IUPAC name of 3-chlorobenzoic acid;3-iminoisoindol-1-amine (CID 23223243) is 3-chlorobenzoic acid;3-iminoisoindol-1-amine.
What is the SMILES notation for 3-chlorobenzoic acid;3-iminoisoindol-1-amine?
The canonical SMILES for 3-chlorobenzoic acid;3-iminoisoindol-1-amine is O=C(O)c1cccc(Cl)c1.[H]/N=C1\N=C(N)c2ccccc21.
What is the InChIKey of 3-chlorobenzoic acid;3-iminoisoindol-1-amine?
The InChIKey is OSQKTYXGBKLKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C7H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7;8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,9,10,11);1-4H,(H,9,10).
What are the key properties of 3-chlorobenzoic acid;3-iminoisoindol-1-amine?
3-chlorobenzoic acid;3-iminoisoindol-1-amine has a molecular weight of 301.73 g/mol, XLogP of 2.77, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzoic acid;3-iminoisoindol-1-amine is sourced from PubChem (CID 23223243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).