2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate

C18H20ClN4O4- — CID 7481994

IUPAC2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21ClN4O4/c19-14-4-13(16(24)15(5-14)23(26)27)9-20-22-17(25)21-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,21,22,25)/p-1/b20-9-
InChIKeyAXQVJJCOODMTHW-UKWGHVSLSA-M
MW391.84 g/mol
LogP2.92
Rot. Bonds4

About 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate

2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate (PubChem CID 7481994) has the molecular formula C18H20ClN4O4- and a molecular weight of 391.84 g/mol. Its IUPAC name is 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate
PubChem CID7481994
Molecular FormulaC18H20ClN4O4-
Molecular Weight391.84 g/mol
Exact Mass391.12
IUPAC Name2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-])NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21ClN4O4/c19-14-4-13(16(24)15(5-14)23(26)27)9-20-22-17(25)21-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,21,22,25)/p-1/b20-9-
InChIKeyAXQVJJCOODMTHW-UKWGHVSLSA-M
XLogP2.92
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.92
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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Related Compounds

1-(1-adamantyl)-3-[[(E)-(3-chloro-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]urea
CID 135425045
1-(1-Adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 3718532
2-(1-adamantyl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 4590349
2-[(Z)-(carbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate
CID 5696009
2-(1-Adamantyliminomethyl)-4-chloro-6-nitrophenolate
CID 7339797
2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
CID 7349382
2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-nitrophenolate
CID 7481967
4-chloro-2-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-nitrophenolate
CID 8157655
4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate
CID 9241345
4-chloro-2-[(Z)-[3-(2-cyclohexylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-6-nitrophenolate
CID 9293423
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
CID 135557671
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
CID 135557672

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate?
The IUPAC name of 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate (CID 7481994) is 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate is O=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-])NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate?
The InChIKey is AXQVJJCOODMTHW-UKWGHVSLSA-M. The full InChI is InChI=1S/C18H21ClN4O4/c19-14-4-13(16(24)15(5-14)23(26)27)9-20-22-17(25)21-18-6-10-1-11(7-18)3-12(2-10)8-18/h4-5,9-12,24H,1-3,6-8H2,(H2,21,22,25)/p-1/b20-9-.
What are the key properties of 2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate?
2-[(Z)-(1-adamantylcarbamoylhydrazinylidene)methyl]-4-chloro-6-nitrophenolate has a molecular weight of 391.84 g/mol, XLogP of 2.92, 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-chloro-6-nitrophenolate is sourced from PubChem (CID 7481994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).