(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium

C17H18Cl2N3O4+ — CID 9251612

IUPAC(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c1-21(9-11-3-5-13(18)14(19)7-11)10-17(23)20-15-6-4-12(22(24)25)8-16(15)26-2/h3-8H,9-10H2,1-2H3,(H,20,23)/p+1
InChIKeyQPNYCDVXJYCCOS-UHFFFAOYSA-O
MW399.25 g/mol
LogP2.56
Rot. Bonds7

About (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium

(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9251612) has the molecular formula C17H18Cl2N3O4+ and a molecular weight of 399.25 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID9251612
Molecular FormulaC17H18Cl2N3O4+
Molecular Weight399.25 g/mol
Exact Mass398.07
IUPAC Name(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c1-21(9-11-3-5-13(18)14(19)7-11)10-17(23)20-15-6-4-12(22(24)25)8-16(15)26-2/h3-8H,9-10H2,1-2H3,(H,20,23)/p+1
InChIKeyQPNYCDVXJYCCOS-UHFFFAOYSA-O
XLogP2.56
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.56
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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
(4-ethylphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8908159
(4-ethoxy-3-methoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 8798670
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
1-(3,4-dichlorophenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 2963634
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8798879
[2-(2-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 2658737
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698887

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 9251612) is (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium is COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+](C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is QPNYCDVXJYCCOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl2N3O4/c1-21(9-11-3-5-13(18)14(19)7-11)10-17(23)20-15-6-4-12(22(24)25)8-16(15)26-2/h3-8H,9-10H2,1-2H3,(H,20,23)/p+1.
What are the key properties of (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium?
(3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 399.25 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9251612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).