4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride

C18H17ClN2O — CID 122183583

IUPAC4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1
InChIInChI=1S/C18H16N2O.ClH/c19-11-12-4-6-14(7-5-12)15-3-1-2-13-8-9-17(20)18(21)10-16(13)15;/h1-7,17H,8-10,20H2;1H
InChIKeyKLFPKTJWNJWTOG-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.03
Rot. Bonds1

About 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride

4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride (PubChem CID 122183583) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride
PubChem CID122183583
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1
InChIInChI=1S/C18H16N2O.ClH/c19-11-12-4-6-14(7-5-12)15-3-1-2-13-8-9-17(20)18(21)10-16(13)15;/h1-7,17H,8-10,20H2;1H
InChIKeyKLFPKTJWNJWTOG-UHFFFAOYSA-N
XLogP3.03
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride with MolForge

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Related Compounds

7-Amino-5,7,8,9-tetrahydro-benzocyclohepten-6-one hydrochloride
CID 24988072
7-Amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 53494935
7-Amino-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 53494936
7-Amino-1,4-diphenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 56668811
9-Amino-7,8,9,11-tetrahydrocyclohepta[a]naphthalen-10-one;hydrochloride
CID 56668813
9-Amino-7,9,10,11-tetrahydrocyclohepta[a]naphthalen-8-one;hydrochloride
CID 56668814
7-Amino-1-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 56675686
(7S)-7-amino-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 71453803
7-Amino-4-(4-methylphenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 122183575
7-Amino-4-(4-fluorophenyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 122183577
(5R,7S)-7-amino-5-(3-phenylpropyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66559287
(5S,7S)-7-amino-5-(2-phenylethyl)-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66560598

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride?
The IUPAC name of 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride (CID 122183583) is 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1.
What is the InChIKey of 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride?
The InChIKey is KLFPKTJWNJWTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.ClH/c19-11-12-4-6-14(7-5-12)15-3-1-2-13-8-9-17(20)18(21)10-16(13)15;/h1-7,17H,8-10,20H2;1H.
What are the key properties of 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride?
4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-4-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 122183583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).