N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

C18H18ClN3O4 — CID 2945533

IUPACN-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c19-13-3-1-4-14(10-13)21-18(23)12-6-7-16(17(9-12)22(24)25)20-11-15-5-2-8-26-15/h1,3-4,6-7,9-10,15,20H,2,5,8,11H2,(H,21,23)
InChIKeyHFKOVQXZFGUXMP-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.09
Rot. Bonds6

About N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide (PubChem CID 2945533) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
PubChem CID2945533
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c19-13-3-1-4-14(10-13)21-18(23)12-6-7-16(17(9-12)22(24)25)20-11-15-5-2-8-26-15/h1,3-4,6-7,9-10,15,20H,2,5,8,11H2,(H,21,23)
InChIKeyHFKOVQXZFGUXMP-UHFFFAOYSA-N
XLogP4.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The IUPAC name of N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide (CID 2945533) is N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The canonical SMILES for N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide is O=C(Nc1cccc(Cl)c1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The InChIKey is HFKOVQXZFGUXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-13-3-1-4-14(10-13)21-18(23)12-6-7-16(17(9-12)22(24)25)20-11-15-5-2-8-26-15/h1,3-4,6-7,9-10,15,20H,2,5,8,11H2,(H,21,23).
What are the key properties of N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide has a molecular weight of 375.81 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide is sourced from PubChem (CID 2945533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).