N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide

C14H16BrClN2O3 — CID 106132707

IUPACN-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-10-3-1-2-9(6-10)8-17-14(19)12-5-4-11(16)7-13(12)18(20)21/h4-5,7,9-10H,1-3,6,8H2,(H,17,19)
InChIKeyNUIVPCJWPFTWFH-UHFFFAOYSA-N
MW375.65 g/mol
LogP3.93
Rot. Bonds4

About N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide

N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide (PubChem CID 106132707) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
PubChem CID106132707
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC NameN-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrClN2O3/c15-10-3-1-2-9(6-10)8-17-14(19)12-5-4-11(16)7-13(12)18(20)21/h4-5,7,9-10H,1-3,6,8H2,(H,17,19)
InChIKeyNUIVPCJWPFTWFH-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

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CID 789164
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N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
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2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
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N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
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N-[(3-bromocyclohexyl)methyl]-2-chlorofuran-3-carboxamide
CID 106132945
4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide
CID 95285833
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
N-[(3-chlorocyclopentyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106127301
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 106132547
N-[(3-bromocyclohexyl)methyl]-3,4-difluorobenzamide
CID 106133221

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide (CID 106132707) is N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide is O=C(NCC1CCCC(Br)C1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide?
The InChIKey is NUIVPCJWPFTWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c15-10-3-1-2-9(6-10)8-17-14(19)12-5-4-11(16)7-13(12)18(20)21/h4-5,7,9-10H,1-3,6,8H2,(H,17,19).
What are the key properties of N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide?
N-[(3-bromocyclohexyl)methyl]-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-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 106132707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).