2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide

C19H22ClN3O4 — CID 4590349

IUPAC2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H22ClN3O4/c20-15-4-14(18(25)16(5-15)23(26)27)10-21-22-17(24)9-19-6-11-1-12(7-19)3-13(2-11)8-19/h4-5,10-13,25H,1-3,6-9H2,(H,22,24)
InChIKeyXQORTGQBSYEFGC-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.01
Rot. Bonds5

About 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide

2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 4590349) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID4590349
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H22ClN3O4/c20-15-4-14(18(25)16(5-15)23(26)27)10-21-22-17(24)9-19-6-11-1-12(7-19)3-13(2-11)8-19/h4-5,10-13,25H,1-3,6-9H2,(H,22,24)
InChIKeyXQORTGQBSYEFGC-UHFFFAOYSA-N
XLogP4.01
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide (CID 4590349) is 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is XQORTGQBSYEFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c20-15-4-14(18(25)16(5-15)23(26)27)10-21-22-17(24)9-19-6-11-1-12(7-19)3-13(2-11)8-19/h4-5,10-13,25H,1-3,6-9H2,(H,22,24).
What are the key properties of 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 391.86 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4590349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).