(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C14H17BrN2O4 — CID 116634438

IUPAC(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCCCCC1CO
InChIInChI=1S/C14H17BrN2O4/c15-12-6-5-10(8-13(12)17(20)21)14(19)16-7-3-1-2-4-11(16)9-18/h5-6,8,11,18H,1-4,7,9H2
InChIKeyIKQCHSNTPZADGA-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.73
Rot. Bonds3

About (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116634438) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116634438
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCCCCC1CO
InChIInChI=1S/C14H17BrN2O4/c15-12-6-5-10(8-13(12)17(20)21)14(19)16-7-3-1-2-4-11(16)9-18/h5-6,8,11,18H,1-4,7,9H2
InChIKeyIKQCHSNTPZADGA-UHFFFAOYSA-N
XLogP2.73
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637891
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
CID 82752359
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
(4-amino-3-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83045573
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116634438) is (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCCCCC1CO.
What is the InChIKey of (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is IKQCHSNTPZADGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-12-6-5-10(8-13(12)17(20)21)14(19)16-7-3-1-2-4-11(16)9-18/h5-6,8,11,18H,1-4,7,9H2.
What are the key properties of (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 357.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116634438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).