N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide

C18H21N3O4 — CID 4241111

IUPACN-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21N3O4/c22-16-2-1-15(21(24)25)6-14(16)10-19-20-17(23)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,22H,3-5,7-9H2,(H,20,23)
InChIKeyTYOLLYXXIYYKAX-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.97
Rot. Bonds4

About N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide

N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide (PubChem CID 4241111) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide
PubChem CID4241111
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21N3O4/c22-16-2-1-15(21(24)25)6-14(16)10-19-20-17(23)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,22H,3-5,7-9H2,(H,20,23)
InChIKeyTYOLLYXXIYYKAX-UHFFFAOYSA-N
XLogP2.97
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.97
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 N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide (CID 4241111) is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide is O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is TYOLLYXXIYYKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-16-2-1-15(21(24)25)6-14(16)10-19-20-17(23)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,22H,3-5,7-9H2,(H,20,23).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 4241111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).