2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol

C16H16ClN5O7 — CID 3111396

IUPAC2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NCCN(CCO)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H16ClN5O7/c17-13-9-11(20(24)25)1-3-14(13)18-5-6-19(7-8-23)15-4-2-12(21(26)27)10-16(15)22(28)29/h1-4,9-10,18,23H,5-8H2
InChIKeyVWPMVENNPHNOSA-UHFFFAOYSA-N
MW425.79 g/mol
LogP2.98
Rot. Bonds10

About 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol

2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol (PubChem CID 3111396) has the molecular formula C16H16ClN5O7 and a molecular weight of 425.79 g/mol. Its IUPAC name is 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol.

Molecular Properties

Compound Name2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol
PubChem CID3111396
Molecular FormulaC16H16ClN5O7
Molecular Weight425.79 g/mol
Exact Mass425.07
IUPAC Name2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NCCN(CCO)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H16ClN5O7/c17-13-9-11(20(24)25)1-3-14(13)18-5-6-19(7-8-23)15-4-2-12(21(26)27)10-16(15)22(28)29/h1-4,9-10,18,23H,5-8H2
InChIKeyVWPMVENNPHNOSA-UHFFFAOYSA-N
XLogP2.98
TPSA164.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol?
The IUPAC name of 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol (CID 3111396) is 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol.
What is the SMILES notation for 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol?
The canonical SMILES for 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol is O=[N+]([O-])c1ccc(NCCN(CCO)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol?
The InChIKey is VWPMVENNPHNOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O7/c17-13-9-11(20(24)25)1-3-14(13)18-5-6-19(7-8-23)15-4-2-12(21(26)27)10-16(15)22(28)29/h1-4,9-10,18,23H,5-8H2.
What are the key properties of 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol?
2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol has a molecular weight of 425.79 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(2-chloro-4-nitroanilino)ethyl]-2,4-dinitroanilino]ethanol is sourced from PubChem (CID 3111396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).