2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate

C19H21ClN3O4- — CID 7349382

IUPAC2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-]
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)/p-1/b21-10-
InChIKeyXQORTGQBSYEFGC-FBHDLOMBSA-M
MW390.85 g/mol
LogP3.38
Rot. Bonds5

About 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate

2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate (PubChem CID 7349382) has the molecular formula C19H21ClN3O4- and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
PubChem CID7349382
Molecular FormulaC19H21ClN3O4-
Molecular Weight390.85 g/mol
Exact Mass390.12
IUPAC Name2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-]
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)/p-1/b21-10-
InChIKeyXQORTGQBSYEFGC-FBHDLOMBSA-M
XLogP3.38
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 135615039
O-acyl oxime isatin derivative, 41
CID 135643321
1-(1-adamantyl)-3-[[(E)-(3-chloro-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]urea
CID 135425045
4-chloro-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 5645896
4-chloro-2-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 5649516
4-chloro-2-[(Z)-[(2-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 5696639
4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 6894541
4-chloro-2-nitro-6-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]phenolate
CID 7275701
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 136186856
1-(1-Adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 3718532
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 4050584
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 4655965

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The IUPAC name of 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate (CID 7349382) is 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is O=C(CC12CC3CC(CC(C3)C1)C2)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
The InChIKey is XQORTGQBSYEFGC-FBHDLOMBSA-M. 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)/p-1/b21-10-.
What are the key properties of 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate?
2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate has a molecular weight of 390.85 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is sourced from PubChem (CID 7349382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).