1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene

C14H18ClNO — CID 54199627

IUPAC1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene
SMILESCC(C)CCC(C=Cc1ccc(Cl)cc1)N=O
InChIInChI=1S/C14H18ClNO/c1-11(2)3-9-14(16-17)10-6-12-4-7-13(15)8-5-12/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyPOHOMYONCYIXJU-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.92
Rot. Bonds6

About 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene

1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene (PubChem CID 54199627) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene
PubChem CID54199627
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene
SMILESCC(C)CCC(C=Cc1ccc(Cl)cc1)N=O
InChIInChI=1S/C14H18ClNO/c1-11(2)3-9-14(16-17)10-6-12-4-7-13(15)8-5-12/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyPOHOMYONCYIXJU-UHFFFAOYSA-N
XLogP4.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-chloro-4-[(E)-3-(4-chlorophenyl)but-1-enyl]benzene
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1-chloro-4-[3-(4-chlorophenyl)but-1-enyl]benzene
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tributyl-[(E)-2-(4-chlorophenyl)ethenyl]phosphanium
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CID 91292733

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene?
The IUPAC name of 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene (CID 54199627) is 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene.
What is the SMILES notation for 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene?
The canonical SMILES for 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene is CC(C)CCC(C=Cc1ccc(Cl)cc1)N=O.
What is the InChIKey of 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene?
The InChIKey is POHOMYONCYIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11(2)3-9-14(16-17)10-6-12-4-7-13(15)8-5-12/h4-8,10-11,14H,3,9H2,1-2H3.
What are the key properties of 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene?
1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene has a molecular weight of 251.76 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(6-methyl-3-nitrosohept-1-enyl)benzene is sourced from PubChem (CID 54199627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).