1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea

C18H22N4O4 — CID 3768449

IUPAC1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)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)
InChIKeyVSAKNCLRLXJDPA-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.90
Rot. Bonds4

About 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea

1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 3768449) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea
PubChem CID3768449
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)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)
InChIKeyVSAKNCLRLXJDPA-UHFFFAOYSA-N
XLogP2.90
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
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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Related Compounds

N'-[(1E)-(2-Hydroxy-5-nitrophenyl)methylidene]adamantane-1-carbohydrazide
CID 86261287
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
2-hydroxy-5-nitrobenzaldehyde N-1-adamantylsemicarbazone
CID 135425047
1-(adamantan-1-yl)-3-[(E)-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]amino]urea
CID 135492227
1-(1-adamantyl)-3-[[(E)-(3-chloro-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]urea
CID 135425045
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide
CID 135708253
4-Nitro-2-[(tricyclo[3.3.1.1^3,7^]decan-1-yliminiumyl)methyl]phenolate
CID 4478003
1-[(2-Hydroxy-5-nitrophenyl)methylideneamino]-3-phenylurea
CID 3109086
N'',N'''-bis[(E)-(2-hydroxy-5-nitrophenyl)methylidene]carbonohydrazide
CID 135533138
1-(1-Adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 3718532
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]adamantane-1-carboxamide
CID 4241111
2-hydroxy-3-methoxy-5-nitrobenzaldehyde N-1-adamantylsemicarbazone
CID 135492194

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea (CID 3768449) is 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea is O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is VSAKNCLRLXJDPA-UHFFFAOYSA-N. 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).
What are the key properties of 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea has a molecular weight of 358.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 3768449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).