2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine

C10H14ClN5O4 — CID 20509646

IUPAC2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine
SMILESCCN(CC)c1c(Cl)c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN5O4/c1-3-14(4-2)8-5(11)6(12)9(15(17)18)7(13)10(8)16(19)20/h3-4,12-13H2,1-2H3
InChIKeyXDNQHOZEEDJLSE-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.17
Rot. Bonds5

About 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine

2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine (PubChem CID 20509646) has the molecular formula C10H14ClN5O4 and a molecular weight of 303.71 g/mol. Its IUPAC name is 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine.

Molecular Properties

Compound Name2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine
PubChem CID20509646
Molecular FormulaC10H14ClN5O4
Molecular Weight303.71 g/mol
Exact Mass303.07
IUPAC Name2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine
SMILESCCN(CC)c1c(Cl)c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN5O4/c1-3-14(4-2)8-5(11)6(12)9(15(17)18)7(13)10(8)16(19)20/h3-4,12-13H2,1-2H3
InChIKeyXDNQHOZEEDJLSE-UHFFFAOYSA-N
XLogP2.17
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine?
The IUPAC name of 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine (CID 20509646) is 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine.
What is the SMILES notation for 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine?
The canonical SMILES for 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine is CCN(CC)c1c(Cl)c(N)c([N+](=O)[O-])c(N)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine?
The InChIKey is XDNQHOZEEDJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O4/c1-3-14(4-2)8-5(11)6(12)9(15(17)18)7(13)10(8)16(19)20/h3-4,12-13H2,1-2H3.
What are the key properties of 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine?
2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine has a molecular weight of 303.71 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-N,3-N-diethyl-4,6-dinitrobenzene-1,3,5-triamine is sourced from PubChem (CID 20509646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).