1-methyl-4-(1-nitrosopropyl)benzene

C10H13NO — CID 90998450

IUPAC1-methyl-4-(1-nitrosopropyl)benzene
SMILESCCC(N=O)c1ccc(C)cc1
InChIInChI=1S/C10H13NO/c1-3-10(11-12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyAULVYXWWBUJOFS-UHFFFAOYSA-N
MW163.22 g/mol
LogP3.21
Rot. Bonds3

About 1-methyl-4-(1-nitrosopropyl)benzene

1-methyl-4-(1-nitrosopropyl)benzene (PubChem CID 90998450) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-methyl-4-(1-nitrosopropyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1-nitrosopropyl)benzene
PubChem CID90998450
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-methyl-4-(1-nitrosopropyl)benzene
SMILESCCC(N=O)c1ccc(C)cc1
InChIInChI=1S/C10H13NO/c1-3-10(11-12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyAULVYXWWBUJOFS-UHFFFAOYSA-N
XLogP3.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
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(1S)-1-(4-methylphenyl)propan-1-amine
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1,4-bis[3-methyl-1-(4-methylphenyl)pentyl]benzene
CID 23499732
1-(1,2-diazidoethyl)-4-methylbenzene
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N-methyl-2-(4-methylphenyl)butan-1-amine
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1-methyl-4-[(3R)-2-methylpentan-3-yl]benzene
CID 176819628
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
3-[3-(4-methylphenyl)pentanoylamino]propanoic acid
CID 119177620
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
1-(2,2-difluoro-2-methylsulfonyl-1-nitrosoethyl)-4-methylbenzene
CID 91036192

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-nitrosopropyl)benzene?
The IUPAC name of 1-methyl-4-(1-nitrosopropyl)benzene (CID 90998450) is 1-methyl-4-(1-nitrosopropyl)benzene.
What is the SMILES notation for 1-methyl-4-(1-nitrosopropyl)benzene?
The canonical SMILES for 1-methyl-4-(1-nitrosopropyl)benzene is CCC(N=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(1-nitrosopropyl)benzene?
The InChIKey is AULVYXWWBUJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-10(11-12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of 1-methyl-4-(1-nitrosopropyl)benzene?
1-methyl-4-(1-nitrosopropyl)benzene has a molecular weight of 163.22 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-nitrosopropyl)benzene is sourced from PubChem (CID 90998450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).