(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol

C15H14BrN3O3 — CID 97261548

IUPAC(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
SMILESO=[N+]([O-])c1cnc(N2CC[C@@H](O)c3ccccc3C2)c(Br)c1
InChIInChI=1S/C15H14BrN3O3/c16-13-7-11(19(21)22)8-17-15(13)18-6-5-14(20)12-4-2-1-3-10(12)9-18/h1-4,7-8,14,20H,5-6,9H2/t14-/m1/s1
InChIKeyOFUOQSBIXHOQGC-CQSZACIVSA-N
MW364.20 g/mol
LogP3.20
Rot. Bonds2

About (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol

(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol (PubChem CID 97261548) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol.

Molecular Properties

Compound Name(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
PubChem CID97261548
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
SMILESO=[N+]([O-])c1cnc(N2CC[C@@H](O)c3ccccc3C2)c(Br)c1
InChIInChI=1S/C15H14BrN3O3/c16-13-7-11(19(21)22)8-17-15(13)18-6-5-14(20)12-4-2-1-3-10(12)9-18/h1-4,7-8,14,20H,5-6,9H2/t14-/m1/s1
InChIKeyOFUOQSBIXHOQGC-CQSZACIVSA-N
XLogP3.20
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261554
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363138
3-bromo-2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-5-nitropyridine
CID 133395997
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406
(3S,5R)-1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 126816100
[1-(3-bromo-5-nitro-2-pyridinyl)piperidin-2-yl]methanol
CID 79523718
5-(3-bromo-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79523358
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035
1-(3-methyl-5-nitro-2-pyridinyl)piperidin-4-ol
CID 62477755
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
The IUPAC name of (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol (CID 97261548) is (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol.
What is the SMILES notation for (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
The canonical SMILES for (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol is O=[N+]([O-])c1cnc(N2CC[C@@H](O)c3ccccc3C2)c(Br)c1.
What is the InChIKey of (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
The InChIKey is OFUOQSBIXHOQGC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c16-13-7-11(19(21)22)8-17-15(13)18-6-5-14(20)12-4-2-1-3-10(12)9-18/h1-4,7-8,14,20H,5-6,9H2/t14-/m1/s1.
What are the key properties of (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol has a molecular weight of 364.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol is sourced from PubChem (CID 97261548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).