N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide

C9H13ClN2 — CID 70525404

IUPACN-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide
SMILESC/N=C/NC1(Cl)C=CC=CC1C
InChIInChI=1S/C9H13ClN2/c1-8-5-3-4-6-9(8,10)12-7-11-2/h3-8H,1-2H3,(H,11,12)
InChIKeyXCZGHFOJOAUZAI-UHFFFAOYSA-N
MW184.67 g/mol
LogP1.93
Rot. Bonds2

About N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide

N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide (PubChem CID 70525404) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide
PubChem CID70525404
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC NameN-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide
SMILESC/N=C/NC1(Cl)C=CC=CC1C
InChIInChI=1S/C9H13ClN2/c1-8-5-3-4-6-9(8,10)12-7-11-2/h3-8H,1-2H3,(H,11,12)
InChIKeyXCZGHFOJOAUZAI-UHFFFAOYSA-N
XLogP1.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide?
The IUPAC name of N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide (CID 70525404) is N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide.
What is the SMILES notation for N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide?
The canonical SMILES for N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide is C/N=C/NC1(Cl)C=CC=CC1C.
What is the InChIKey of N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide?
The InChIKey is XCZGHFOJOAUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-8-5-3-4-6-9(8,10)12-7-11-2/h3-8H,1-2H3,(H,11,12).
What are the key properties of N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide?
N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide has a molecular weight of 184.67 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)-N'-methylmethanimidamide is sourced from PubChem (CID 70525404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).