N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide

C15H19ClN2O3 — CID 106131813

IUPACN-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC1CCCC(Cl)C1
InChIInChI=1S/C15H19ClN2O3/c1-10-5-6-13(18(20)21)8-14(10)15(19)17-9-11-3-2-4-12(16)7-11/h5-6,8,11-12H,2-4,7,9H2,1H3,(H,17,19)
InChIKeyBZHNXPCPAAMTRJ-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.43
Rot. Bonds4

About N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide

N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide (PubChem CID 106131813) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
PubChem CID106131813
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC1CCCC(Cl)C1
InChIInChI=1S/C15H19ClN2O3/c1-10-5-6-13(18(20)21)8-14(10)15(19)17-9-11-3-2-4-12(16)7-11/h5-6,8,11-12H,2-4,7,9H2,1H3,(H,17,19)
InChIKeyBZHNXPCPAAMTRJ-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.43
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

N-[(2-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
CID 114301566
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
N-(2-chlorocyclopentyl)-2-methyl-5-nitrobenzamide
CID 114189376
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
N-[(3-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 106132110
3-chloro-N-[(3-chlorocyclohexyl)methyl]-4-methylthiophene-2-carboxamide
CID 106132295
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzamide
CID 103751423
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide (CID 106131813) is N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCC1CCCC(Cl)C1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
The InChIKey is BZHNXPCPAAMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-5-6-13(18(20)21)8-14(10)15(19)17-9-11-3-2-4-12(16)7-11/h5-6,8,11-12H,2-4,7,9H2,1H3,(H,17,19).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide?
N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 106131813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).