3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid

C16H14ClNO2 — CID 107854704

IUPAC3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2Cc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C16H14ClNO2/c17-14-9-12(16(19)20)5-6-15(14)18-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13,18H,7-8H2,(H,19,20)
InChIKeyTYOXFALYOVHNHD-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.62
Rot. Bonds3

About 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid

3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid (PubChem CID 107854704) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid
PubChem CID107854704
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2Cc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C16H14ClNO2/c17-14-9-12(16(19)20)5-6-15(14)18-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13,18H,7-8H2,(H,19,20)
InChIKeyTYOXFALYOVHNHD-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid (CID 107854704) is 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid is O=C(O)c1ccc(NC2Cc3ccccc3C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid?
The InChIKey is TYOXFALYOVHNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-14-9-12(16(19)20)5-6-15(14)18-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13,18H,7-8H2,(H,19,20).
What are the key properties of 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid?
3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid has a molecular weight of 287.75 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)benzoic acid is sourced from PubChem (CID 107854704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).