2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium

C12H18ClN4O4+ — CID 7201275

IUPAC2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium
SMILESCC[NH+](CC)CCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O4/c1-3-15(4-2)6-5-14-12-10(16(18)19)7-9(13)8-11(12)17(20)21/h7-8,14H,3-6H2,1-2H3/p+1
InChIKeyMMMNHKQXMQPHPZ-UHFFFAOYSA-O
MW317.75 g/mol
LogP1.49
Rot. Bonds8

About 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium

2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium (PubChem CID 7201275) has the molecular formula C12H18ClN4O4+ and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium.

Molecular Properties

Compound Name2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium
PubChem CID7201275
Molecular FormulaC12H18ClN4O4+
Molecular Weight317.75 g/mol
Exact Mass317.10
IUPAC Name2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium
SMILESCC[NH+](CC)CCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN4O4/c1-3-15(4-2)6-5-14-12-10(16(18)19)7-9(13)8-11(12)17(20)21/h7-8,14H,3-6H2,1-2H3/p+1
InChIKeyMMMNHKQXMQPHPZ-UHFFFAOYSA-O
XLogP1.49
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium?
The IUPAC name of 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium (CID 7201275) is 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium.
What is the SMILES notation for 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium?
The canonical SMILES for 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium is CC[NH+](CC)CCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium?
The InChIKey is MMMNHKQXMQPHPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17ClN4O4/c1-3-15(4-2)6-5-14-12-10(16(18)19)7-9(13)8-11(12)17(20)21/h7-8,14H,3-6H2,1-2H3/p+1.
What are the key properties of 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium?
2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium has a molecular weight of 317.75 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium is sourced from PubChem (CID 7201275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).