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

C18H21ClN4O4 — CID 3718532

IUPAC1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)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)
InChIKeyAXQVJJCOODMTHW-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.56
Rot. Bonds4

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

1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea (PubChem CID 3718532) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
PubChem CID3718532
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea
SMILESO=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)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)
InChIKeyAXQVJJCOODMTHW-UHFFFAOYSA-N
XLogP3.56
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea (CID 3718532) is 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea is O=C(NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
The InChIKey is AXQVJJCOODMTHW-UHFFFAOYSA-N. 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).
What are the key properties of 1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea?
1-(1-adamantyl)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea has a molecular weight of 392.84 g/mol, XLogP of 3.56, 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-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 3718532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).