(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride

C22H17ClN2O2 — CID 6440245

IUPAC(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H16N2O2.ClH/c25-21(26)14-13-15-7-1-4-10-18(15)24-22-16-8-2-5-11-19(16)23-20-12-6-3-9-17(20)22;/h1-14H,(H,23,24)(H,25,26);1H/b14-13+;
InChIKeyWUNUCBDNIKOOFV-IERUDJENSA-N
MW376.84 g/mol
LogP5.65
Rot. Bonds4

About (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride

(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 6440245) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID6440245
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccccc1Nc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H16N2O2.ClH/c25-21(26)14-13-15-7-1-4-10-18(15)24-22-16-8-2-5-11-19(16)23-20-12-6-3-9-17(20)22;/h1-14H,(H,23,24)(H,25,26);1H/b14-13+;
InChIKeyWUNUCBDNIKOOFV-IERUDJENSA-N
XLogP5.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride (CID 6440245) is (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1ccccc1Nc1c2ccccc2nc2ccccc12.
What is the InChIKey of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is WUNUCBDNIKOOFV-IERUDJENSA-N. The full InChI is InChI=1S/C22H16N2O2.ClH/c25-21(26)14-13-15-7-1-4-10-18(15)24-22-16-8-2-5-11-19(16)23-20-12-6-3-9-17(20)22;/h1-14H,(H,23,24)(H,25,26);1H/b14-13+;.
What are the key properties of (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 6440245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).