N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide

C18H19ClN6O5 — CID 3017688

IUPACN-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1
InChIInChI=1S/C18H19ClN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)/b22-21+
InChIKeyYREBUQFUGONNSP-QURGRASLSA-N
MW434.84 g/mol
LogP5.38
Rot. Bonds8

About N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide

N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide (PubChem CID 3017688) has the molecular formula C18H19ClN6O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide
PubChem CID3017688
Molecular FormulaC18H19ClN6O5
Molecular Weight434.84 g/mol
Exact Mass434.11
IUPAC NameN-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1
InChIInChI=1S/C18H19ClN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)/b22-21+
InChIKeyYREBUQFUGONNSP-QURGRASLSA-N
XLogP5.38
TPSA143.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide (CID 3017688) is N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1.
What is the InChIKey of N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is YREBUQFUGONNSP-QURGRASLSA-N. The full InChI is InChI=1S/C18H19ClN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26)/b22-21+.
What are the key properties of N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide?
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 434.84 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 3017688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).