N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate

C14H19N3O6 — CID 51056886

IUPACN-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
SMILESCc1c(C(=O)NC2CCCCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-].O
InChIInChI=1S/C14H17N3O5.H2O/c1-9-12(14(18)15-10-5-3-2-4-6-10)7-11(16(19)20)8-13(9)17(21)22;/h7-8,10H,2-6H2,1H3,(H,15,18);1H2
InChIKeyNFMZZJZECMIQGC-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.05
Rot. Bonds4

About N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate

N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate (PubChem CID 51056886) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate.

Molecular Properties

Compound NameN-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
PubChem CID51056886
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC NameN-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
SMILESCc1c(C(=O)NC2CCCCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-].O
InChIInChI=1S/C14H17N3O5.H2O/c1-9-12(14(18)15-10-5-3-2-4-6-10)7-11(16(19)20)8-13(9)17(21)22;/h7-8,10H,2-6H2,1H3,(H,15,18);1H2
InChIKeyNFMZZJZECMIQGC-UHFFFAOYSA-N
XLogP2.05
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide
CID 51059996
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554
N-cyclopentyl-2-hydrazinyl-5-nitrobenzamide
CID 62238321
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
N-cyclopentyl-2-fluoro-4-nitrobenzamide
CID 61037803
N-cyclododecyl-4-nitrobenzamide
CID 19168070

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate?
The IUPAC name of N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate (CID 51056886) is N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate.
What is the SMILES notation for N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate?
The canonical SMILES for N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate is Cc1c(C(=O)NC2CCCCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-].O.
What is the InChIKey of N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate?
The InChIKey is NFMZZJZECMIQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5.H2O/c1-9-12(14(18)15-10-5-3-2-4-6-10)7-11(16(19)20)8-13(9)17(21)22;/h7-8,10H,2-6H2,1H3,(H,15,18);1H2.
What are the key properties of N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate?
N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate has a molecular weight of 325.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate is sourced from PubChem (CID 51056886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).