N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide

C19H25N3O5 — CID 91531838

IUPACN-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(N(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5/c1-11-16(5-15(21(24)25)6-17(11)22(26)27)18(23)20-10-19-7-12-2-13(8-19)4-14(3-12)9-19/h5-6,12-14,24-25H,2-4,7-10H2,1H3,(H,20,23)
InChIKeyAHZPNEWIQZLAHK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.43
Rot. Bonds5

About N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide

N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide (PubChem CID 91531838) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide
PubChem CID91531838
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC NameN-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(N(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5/c1-11-16(5-15(21(24)25)6-17(11)22(26)27)18(23)20-10-19-7-12-2-13(8-19)4-14(3-12)9-19/h5-6,12-14,24-25H,2-4,7-10H2,1H3,(H,20,23)
InChIKeyAHZPNEWIQZLAHK-UHFFFAOYSA-N
XLogP3.43
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide (CID 91531838) is N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(N(O)O)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide?
The InChIKey is AHZPNEWIQZLAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-11-16(5-15(21(24)25)6-17(11)22(26)27)18(23)20-10-19-7-12-2-13(8-19)4-14(3-12)9-19/h5-6,12-14,24-25H,2-4,7-10H2,1H3,(H,20,23).
What are the key properties of N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide?
N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide has a molecular weight of 375.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 91531838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).