N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide

C14H16BrClN2O3 — CID 106367266

IUPACN-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide
SMILESO=C(NC1CCCCC1CBr)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-8-9-4-1-2-6-11(9)17-14(19)13-10(16)5-3-7-12(13)18(20)21/h3,5,7,9,11H,1-2,4,6,8H2,(H,17,19)
InChIKeyQHTGNILOBJHYAL-UHFFFAOYSA-N
MW375.65 g/mol
LogP3.93
Rot. Bonds4

About N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide

N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide (PubChem CID 106367266) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide
PubChem CID106367266
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide
SMILESO=C(NC1CCCCC1CBr)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-8-9-4-1-2-6-11(9)17-14(19)13-10(16)5-3-7-12(13)18(20)21/h3,5,7,9,11H,1-2,4,6,8H2,(H,17,19)
InChIKeyQHTGNILOBJHYAL-UHFFFAOYSA-N
XLogP3.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-chloro-N-(2-hydroxycyclohexyl)-6-nitrobenzamide
CID 63658597
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
CID 106367375
N-[2-(bromomethyl)cyclopentyl]-2-chlorobenzamide
CID 106366339
N-[2-(bromomethyl)cyclohexyl]-3-chloro-2-fluorobenzamide
CID 106367232
N-(2-bromocyclohexyl)-2,6-dichlorobenzamide
CID 113275038
N-[2-(bromomethyl)cyclopentyl]-3-chloro-2-fluorobenzamide
CID 114179501
N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
CID 106134498
2-chloro-6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106364539
N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 106367377
N-(2-aminocyclohexyl)-2,6-dichlorobenzamide
CID 54905013
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
N-[2-(bromomethyl)cyclohexyl]-2-chloro-3-fluorobenzamide
CID 106367046

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide (CID 106367266) is N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide is O=C(NC1CCCCC1CBr)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide?
The InChIKey is QHTGNILOBJHYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c15-8-9-4-1-2-6-11(9)17-14(19)13-10(16)5-3-7-12(13)18(20)21/h3,5,7,9,11H,1-2,4,6,8H2,(H,17,19).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide?
N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide has a molecular weight of 375.65 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide is sourced from PubChem (CID 106367266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).