N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide

C14H16BrClN2O3 — CID 106134498

IUPACN-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
SMILESO=C(NCC1CCC(Br)CC1)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-10-6-4-9(5-7-10)8-17-14(19)13-11(16)2-1-3-12(13)18(20)21/h1-3,9-10H,4-8H2,(H,17,19)
InChIKeyNAARRMKDFBEEIB-UHFFFAOYSA-N
MW375.65 g/mol
LogP3.93
Rot. Bonds4

About N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide

N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide (PubChem CID 106134498) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
PubChem CID106134498
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC NameN-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
SMILESO=C(NCC1CCC(Br)CC1)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-10-6-4-9(5-7-10)8-17-14(19)13-11(16)2-1-3-12(13)18(20)21/h1-3,9-10H,4-8H2,(H,17,19)
InChIKeyNAARRMKDFBEEIB-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-6-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 63659497
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
2-chloro-N-[(4-chlorocyclohexyl)methyl]-6-fluorobenzamide
CID 114147976
N-[(3-bromophenyl)methyl]-2-chloro-6-nitrobenzamide
CID 63659649
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
N-[2-(bromomethyl)cyclohexyl]-2-chloro-6-nitrobenzamide
CID 106367266
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119380089

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide (CID 106134498) is N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide is O=C(NCC1CCC(Br)CC1)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide?
The InChIKey is NAARRMKDFBEEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c15-10-6-4-9(5-7-10)8-17-14(19)13-11(16)2-1-3-12(13)18(20)21/h1-3,9-10H,4-8H2,(H,17,19).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide?
N-[(4-bromocyclohexyl)methyl]-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-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide is sourced from PubChem (CID 106134498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).