7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile

C21H18ClNO — CID 159996172

IUPAC7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)CC1=C(Cc3cccc(C#N)c31)C2(C)C
InChIInChI=1S/C21H18ClNO/c1-21(2)16-10-19(24-3)18(22)9-14(16)7-15-17(21)8-12-5-4-6-13(11-23)20(12)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyOHOLIDSGKOWDQO-UHFFFAOYSA-N
MW335.83 g/mol
LogP5.06
Rot. Bonds1

About 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile

7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile (PubChem CID 159996172) has the molecular formula C21H18ClNO and a molecular weight of 335.83 g/mol. Its IUPAC name is 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile
PubChem CID159996172
Molecular FormulaC21H18ClNO
Molecular Weight335.83 g/mol
Exact Mass335.11
IUPAC Name7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)CC1=C(Cc3cccc(C#N)c31)C2(C)C
InChIInChI=1S/C21H18ClNO/c1-21(2)16-10-19(24-3)18(22)9-14(16)7-15-17(21)8-12-5-4-6-13(11-23)20(12)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyOHOLIDSGKOWDQO-UHFFFAOYSA-N
XLogP5.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.83
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784
2-amino-4-chloro-5-methoxybenzonitrile
CID 130139412
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methoxybenzonitrile
CID 107466723
2-(4-chloro-2-methoxy-5-methylanilino)-3-methylbenzonitrile
CID 107106284
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
CID 133475329
(5-chloro-2,4-dimethoxyphenyl) cyanate
CID 138585802
3-chloro-2-methoxybenzonitrile
CID 82652815
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile?
The IUPAC name of 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile (CID 159996172) is 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile.
What is the SMILES notation for 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile?
The canonical SMILES for 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile is COc1cc2c(cc1Cl)CC1=C(Cc3cccc(C#N)c31)C2(C)C.
What is the InChIKey of 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile?
The InChIKey is OHOLIDSGKOWDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO/c1-21(2)16-10-19(24-3)18(22)9-14(16)7-15-17(21)8-12-5-4-6-13(11-23)20(12)15/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile?
7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile has a molecular weight of 335.83 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-methoxy-10,10-dimethyl-5,11-dihydrobenzo[b]fluorene-4-carbonitrile is sourced from PubChem (CID 159996172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).