4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide

C13H15BrN2O4 — CID 43215199

IUPAC4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
SMILESO=C(NC1CCC(O)CC1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O4/c14-11-6-1-8(7-12(11)16(19)20)13(18)15-9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyVEUJTAGBMUMOEH-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.39
Rot. Bonds3

About 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide

4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide (PubChem CID 43215199) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
PubChem CID43215199
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
SMILESO=C(NC1CCC(O)CC1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O4/c14-11-6-1-8(7-12(11)16(19)20)13(18)15-9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyVEUJTAGBMUMOEH-UHFFFAOYSA-N
XLogP2.39
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321375
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4-bromo-N-(1-methyl-6-oxopiperidin-3-yl)-3-nitrobenzamide
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4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 51683131
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CID 9165629

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide (CID 43215199) is 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide is O=C(NC1CCC(O)CC1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide?
The InChIKey is VEUJTAGBMUMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-11-6-1-8(7-12(11)16(19)20)13(18)15-9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18).
What are the key properties of 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide?
4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide has a molecular weight of 343.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide is sourced from PubChem (CID 43215199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).