(5-chloro-2-methylphenyl)-methyl-oxoazanium

C8H9ClNO+ — CID 91807374

IUPAC(5-chloro-2-methylphenyl)-methyl-oxoazanium
SMILESCc1ccc(Cl)cc1[N+](C)=O
InChIInChI=1S/C8H9ClNO/c1-6-3-4-7(9)5-8(6)10(2)11/h3-5H,1-2H3/q+1
InChIKeyUESWZFXDHAURIK-UHFFFAOYSA-N
MW170.62 g/mol
LogP2.69
Rot. Bonds1

About (5-chloro-2-methylphenyl)-methyl-oxoazanium

(5-chloro-2-methylphenyl)-methyl-oxoazanium (PubChem CID 91807374) has the molecular formula C8H9ClNO+ and a molecular weight of 170.62 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl)-methyl-oxoazanium.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl)-methyl-oxoazanium
PubChem CID91807374
Molecular FormulaC8H9ClNO+
Molecular Weight170.62 g/mol
Exact Mass170.04
IUPAC Name(5-chloro-2-methylphenyl)-methyl-oxoazanium
SMILESCc1ccc(Cl)cc1[N+](C)=O
InChIInChI=1S/C8H9ClNO/c1-6-3-4-7(9)5-8(6)10(2)11/h3-5H,1-2H3/q+1
InChIKeyUESWZFXDHAURIK-UHFFFAOYSA-N
XLogP2.69
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.62
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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4-chloro-1,2-dimethylbenzene;phosphenous acid;chloride
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(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
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4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 21446805
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
CID 58697900
CID 58697900
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl)-methyl-oxoazanium?
The IUPAC name of (5-chloro-2-methylphenyl)-methyl-oxoazanium (CID 91807374) is (5-chloro-2-methylphenyl)-methyl-oxoazanium.
What is the SMILES notation for (5-chloro-2-methylphenyl)-methyl-oxoazanium?
The canonical SMILES for (5-chloro-2-methylphenyl)-methyl-oxoazanium is Cc1ccc(Cl)cc1[N+](C)=O.
What is the InChIKey of (5-chloro-2-methylphenyl)-methyl-oxoazanium?
The InChIKey is UESWZFXDHAURIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClNO/c1-6-3-4-7(9)5-8(6)10(2)11/h3-5H,1-2H3/q+1.
What are the key properties of (5-chloro-2-methylphenyl)-methyl-oxoazanium?
(5-chloro-2-methylphenyl)-methyl-oxoazanium has a molecular weight of 170.62 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl)-methyl-oxoazanium is sourced from PubChem (CID 91807374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).