(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C16H19BrN2O3 — CID 135855751

IUPAC(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cc(Br)c(O)cc1O
InChIInChI=1S/C16H19BrN2O3/c1-16-5-3-2-4-10(16)14(16)15(22)19-18-8-9-6-11(17)13(21)7-12(9)20/h6-8,10,14,20-21H,2-5H2,1H3,(H,19,22)/b18-8+/t10-,14-,16-/m1/s1
InChIKeyIHVAGGMSWGNIES-DICUCGQISA-N
MW367.24 g/mol
LogP3.14
Rot. Bonds3

About (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 135855751) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID135855751
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cc(Br)c(O)cc1O
InChIInChI=1S/C16H19BrN2O3/c1-16-5-3-2-4-10(16)14(16)15(22)19-18-8-9-6-11(17)13(21)7-12(9)20/h6-8,10,14,20-21H,2-5H2,1H3,(H,19,22)/b18-8+/t10-,14-,16-/m1/s1
InChIKeyIHVAGGMSWGNIES-DICUCGQISA-N
XLogP3.14
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135699491
(1S,6R,7S)-N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829032
(1S,6S,7R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137030314
(1S,6R,7S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136856611
(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6750576
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 3849541
(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137127310
(1R,6R,7S)-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136897151
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1S,6R,7R)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136886703
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 135855751) is (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cc(Br)c(O)cc1O.
What is the InChIKey of (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is IHVAGGMSWGNIES-DICUCGQISA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-16-5-3-2-4-10(16)14(16)15(22)19-18-8-9-6-11(17)13(21)7-12(9)20/h6-8,10,14,20-21H,2-5H2,1H3,(H,19,22)/b18-8+/t10-,14-,16-/m1/s1.
What are the key properties of (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 367.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 135855751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).