4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid

C17H17NO2 — CID 81282709

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
SMILESCc1cc(NCC2Cc3ccccc32)ccc1C(=O)O
InChIInChI=1S/C17H17NO2/c1-11-8-14(6-7-15(11)17(19)20)18-10-13-9-12-4-2-3-5-16(12)13/h2-8,13,18H,9-10H2,1H3,(H,19,20)
InChIKeyBXVHSQWYMUQOGA-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.45
Rot. Bonds4

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid (PubChem CID 81282709) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
PubChem CID81282709
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
SMILESCc1cc(NCC2Cc3ccccc32)ccc1C(=O)O
InChIInChI=1S/C17H17NO2/c1-11-8-14(6-7-15(11)17(19)20)18-10-13-9-12-4-2-3-5-16(12)13/h2-8,13,18H,9-10H2,1H3,(H,19,20)
InChIKeyBXVHSQWYMUQOGA-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid (CID 81282709) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid is Cc1cc(NCC2Cc3ccccc32)ccc1C(=O)O.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid?
The InChIKey is BXVHSQWYMUQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-11-8-14(6-7-15(11)17(19)20)18-10-13-9-12-4-2-3-5-16(12)13/h2-8,13,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid is sourced from PubChem (CID 81282709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).