N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide

C16H14ClN3O6 — CID 58357453

IUPACN-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCOCc1cccc(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c17-13-3-1-2-11(6-13)10-26-5-4-18-16(21)12-7-14(19(22)23)9-15(8-12)20(24)25/h1-3,6-9H,4-5,10H2,(H,18,21)
InChIKeyIEVZMFGHWKTRMF-UHFFFAOYSA-N
MW379.76 g/mol
LogP3.10
Rot. Bonds8

About N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide

N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide (PubChem CID 58357453) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
PubChem CID58357453
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC NameN-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCOCc1cccc(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c17-13-3-1-2-11(6-13)10-26-5-4-18-16(21)12-7-14(19(22)23)9-15(8-12)20(24)25/h1-3,6-9H,4-5,10H2,(H,18,21)
InChIKeyIEVZMFGHWKTRMF-UHFFFAOYSA-N
XLogP3.10
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide (CID 58357453) is N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide is O=C(NCCOCc1cccc(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
The InChIKey is IEVZMFGHWKTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c17-13-3-1-2-11(6-13)10-26-5-4-18-16(21)12-7-14(19(22)23)9-15(8-12)20(24)25/h1-3,6-9H,4-5,10H2,(H,18,21).
What are the key properties of N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide?
N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide has a molecular weight of 379.76 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 58357453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).