2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate

C18H21N4O4- — CID 7481967

IUPAC2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N4O4/c23-16-2-1-15(22(25)26)6-14(16)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,23H,3-5,7-9H2,(H2,20,21,24)/p-1/b19-10-
InChIKeyVSAKNCLRLXJDPA-GRSHGNNSSA-M
MW357.39 g/mol
LogP2.27
Rot. Bonds4

About 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate

2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate (PubChem CID 7481967) has the molecular formula C18H21N4O4- and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate
PubChem CID7481967
Molecular FormulaC18H21N4O4-
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N4O4/c23-16-2-1-15(22(25)26)6-14(16)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,23H,3-5,7-9H2,(H2,20,21,24)/p-1/b19-10-
InChIKeyVSAKNCLRLXJDPA-GRSHGNNSSA-M
XLogP2.27
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate (CID 7481967) is 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate is O=C(N/N=C\c1cc([N+](=O)[O-])ccc1[O-])NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate?
The InChIKey is VSAKNCLRLXJDPA-GRSHGNNSSA-M. The full InChI is InChI=1S/C18H22N4O4/c23-16-2-1-15(22(25)26)6-14(16)10-19-21-17(24)20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,10-13,23H,3-5,7-9H2,(H2,20,21,24)/p-1/b19-10-.
What are the key properties of 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate?
2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate has a molecular weight of 357.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate is sourced from PubChem (CID 7481967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).