(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide

C19H22BrN3O4 — CID 135750429

IUPAC(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3C[C@@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C19H22BrN3O4/c20-16-6-15(23(26)27)5-14(17(16)24)10-21-22-18(25)19-7-11-1-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,24H,1-4,7-9H2,(H,22,25)/b21-10+/t11-,12+,13?,19?
InChIKeyWILUWTLJUAVETM-IVJXHWSKSA-N
MW436.31 g/mol
LogP4.12
Rot. Bonds4

About (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide

(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide (PubChem CID 135750429) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
PubChem CID135750429
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3C[C@@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C19H22BrN3O4/c20-16-6-15(23(26)27)5-14(17(16)24)10-21-22-18(25)19-7-11-1-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,24H,1-4,7-9H2,(H,22,25)/b21-10+/t11-,12+,13?,19?
InChIKeyWILUWTLJUAVETM-IVJXHWSKSA-N
XLogP4.12
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.12
H-Bond Donors ≤ 52
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

(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
(3R,5R)-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 136856659
N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 4662383
N-[(Z)-(2-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 136705004
cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136835332
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 137064436
1-(1-adamantyl)-3-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]urea
CID 135492227

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The IUPAC name of (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide (CID 135750429) is (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide.
What is the SMILES notation for (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The canonical SMILES for (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3C[C@@H](CC[C@@H](C3)C1)C2.
What is the InChIKey of (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
The InChIKey is WILUWTLJUAVETM-IVJXHWSKSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c20-16-6-15(23(26)27)5-14(17(16)24)10-21-22-18(25)19-7-11-1-2-12(8-19)4-13(3-11)9-19/h5-6,10-13,24H,1-4,7-9H2,(H,22,25)/b21-10+/t11-,12+,13?,19?.
What are the key properties of (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide?
(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide has a molecular weight of 436.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide is sourced from PubChem (CID 135750429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).