N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide

C14H16BrClN2O3 — CID 106367375

IUPACN-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NC1CCCCC1CBr)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-8-9-3-1-2-4-12(9)17-14(19)11-6-5-10(16)7-13(11)18(20)21/h5-7,9,12H,1-4,8H2,(H,17,19)
InChIKeyGLJWDVDTEZQKAC-UHFFFAOYSA-N
MW375.65 g/mol
LogP3.93
Rot. Bonds4

About N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide

N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide (PubChem CID 106367375) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
PubChem CID106367375
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NC1CCCCC1CBr)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-8-9-3-1-2-4-12(9)17-14(19)11-6-5-10(16)7-13(11)18(20)21/h5-7,9,12H,1-4,8H2,(H,17,19)
InChIKeyGLJWDVDTEZQKAC-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

4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
N-[2-(bromomethyl)cyclopentyl]-4-chloro-2-hydroxybenzamide
CID 106366538
2-bromo-N-[2-(bromomethyl)cyclopentyl]-5-chlorobenzamide
CID 106366480
N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide
CID 106367266
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
N-(2-aminocyclohexyl)-5-chloro-2-nitrobenzamide
CID 61037362
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306
4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 78910699
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119601035
N-[2-(bromomethyl)cyclohexyl]-2-chloro-3-fluorobenzamide
CID 106367046
N-[2-(bromomethyl)cyclopentyl]-2-chlorobenzamide
CID 106366339
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide (CID 106367375) is N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide is O=C(NC1CCCCC1CBr)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide?
The InChIKey is GLJWDVDTEZQKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c15-8-9-3-1-2-4-12(9)17-14(19)11-6-5-10(16)7-13(11)18(20)21/h5-7,9,12H,1-4,8H2,(H,17,19).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide?
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-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]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 106367375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).