N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide

C16H12Cl2N2O3 — CID 5297899

IUPACN-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N2O3/c17-16(18)9-14(16)10-4-6-12(7-5-10)19-15(21)11-2-1-3-13(8-11)20(22)23/h1-8,14H,9H2,(H,19,21)
InChIKeyTUPUJUNZMBKDGA-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.51
Rot. Bonds4

About N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide

N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide (PubChem CID 5297899) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide
PubChem CID5297899
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC NameN-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N2O3/c17-16(18)9-14(16)10-4-6-12(7-5-10)19-15(21)11-2-1-3-13(8-11)20(22)23/h1-8,14H,9H2,(H,19,21)
InChIKeyTUPUJUNZMBKDGA-UHFFFAOYSA-N
XLogP4.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide (CID 5297899) is N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide is O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide?
The InChIKey is TUPUJUNZMBKDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c17-16(18)9-14(16)10-4-6-12(7-5-10)19-15(21)11-2-1-3-13(8-11)20(22)23/h1-8,14H,9H2,(H,19,21).
What are the key properties of N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide?
N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide has a molecular weight of 351.19 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dichlorocyclopropyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 5297899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).