(E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride

C17H16ClN3O2 — CID 72735041

IUPAC(E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride
SMILESCl.NC(N)=NC(=O)/C=C/c1ccc2c(c1)C(O)c1ccccc1-2
InChIInChI=1S/C17H15N3O2.ClH/c18-17(19)20-15(21)8-6-10-5-7-12-11-3-1-2-4-13(11)16(22)14(12)9-10;/h1-9,16,22H,(H4,18,19,20,21);1H/b8-6+;
InChIKeyGGLMMEQMJXWWBU-WVLIHFOGSA-N
MW329.79 g/mol
LogP1.98
Rot. Bonds2

About (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride

(E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride (PubChem CID 72735041) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride
PubChem CID72735041
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name(E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride
SMILESCl.NC(N)=NC(=O)/C=C/c1ccc2c(c1)C(O)c1ccccc1-2
InChIInChI=1S/C17H15N3O2.ClH/c18-17(19)20-15(21)8-6-10-5-7-12-11-3-1-2-4-13(11)16(22)14(12)9-10;/h1-9,16,22H,(H4,18,19,20,21);1H/b8-6+;
InChIKeyGGLMMEQMJXWWBU-WVLIHFOGSA-N
XLogP1.98
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride (CID 72735041) is (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride is Cl.NC(N)=NC(=O)/C=C/c1ccc2c(c1)C(O)c1ccccc1-2.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride?
The InChIKey is GGLMMEQMJXWWBU-WVLIHFOGSA-N. The full InChI is InChI=1S/C17H15N3O2.ClH/c18-17(19)20-15(21)8-6-10-5-7-12-11-3-1-2-4-13(11)16(22)14(12)9-10;/h1-9,16,22H,(H4,18,19,20,21);1H/b8-6+;.
What are the key properties of (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride?
(E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-(9-hydroxy-9H-fluoren-2-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 72735041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).