N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide

C17H16ClN3O4 — CID 2906995

IUPACN-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C17H16ClN3O4/c18-12-2-1-3-13(10-12)19-17(22)15-11-14(21(23)24)4-5-16(15)20-6-8-25-9-7-20/h1-5,10-11H,6-9H2,(H,19,22)
InChIKeyXVVGYFPNQLWHPA-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.34
Rot. Bonds4

About N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide

N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 2906995) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID2906995
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC NameN-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C17H16ClN3O4/c18-12-2-1-3-13(10-12)19-17(22)15-11-14(21(23)24)4-5-16(15)20-6-8-25-9-7-20/h1-5,10-11H,6-9H2,(H,19,22)
InChIKeyXVVGYFPNQLWHPA-UHFFFAOYSA-N
XLogP3.34
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide (CID 2906995) is N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide is O=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is XVVGYFPNQLWHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c18-12-2-1-3-13(10-12)19-17(22)15-11-14(21(23)24)4-5-16(15)20-6-8-25-9-7-20/h1-5,10-11H,6-9H2,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 361.79 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 2906995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).