[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium

C17H18ClN4O2+ — CID 9110106

IUPAC[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O2/c1-21(2)17(14-5-3-4-6-15(14)18)11-20-16-8-7-13(22(23)24)9-12(16)10-19/h3-9,17,20H,11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyRWPIPHXKEPZTRE-KRWDZBQOSA-O
MW345.81 g/mol
LogP2.42
Rot. Bonds6

About [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium

[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium (PubChem CID 9110106) has the molecular formula C17H18ClN4O2+ and a molecular weight of 345.81 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
PubChem CID9110106
Molecular FormulaC17H18ClN4O2+
Molecular Weight345.81 g/mol
Exact Mass345.11
IUPAC Name[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1Cl
InChIInChI=1S/C17H17ClN4O2/c1-21(2)17(14-5-3-4-6-15(14)18)11-20-16-8-7-13(22(23)24)9-12(16)10-19/h3-9,17,20H,11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyRWPIPHXKEPZTRE-KRWDZBQOSA-O
XLogP2.42
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116
2-[[2-(diethylamino)-3-phenylpropyl]amino]-5-nitrobenzonitrile
CID 46429073
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
CID 133475329
[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9195002
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium (CID 9110106) is [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium?
The InChIKey is RWPIPHXKEPZTRE-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H17ClN4O2/c1-21(2)17(14-5-3-4-6-15(14)18)11-20-16-8-7-13(22(23)24)9-12(16)10-19/h3-9,17,20H,11H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium?
[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium has a molecular weight of 345.81 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium is sourced from PubChem (CID 9110106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).