N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide

C17H23N5O5 — CID 51059996

IUPACN-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)N/C(N)=N/C2CCCCCCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O5/c1-11-14(9-13(21(24)25)10-15(11)22(26)27)16(23)20-17(18)19-12-7-5-3-2-4-6-8-12/h9-10,12H,2-8H2,1H3,(H3,18,19,20,23)
InChIKeyRRXUMCHASCHXSR-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.97
Rot. Bonds4

About N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide

N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide (PubChem CID 51059996) has the molecular formula C17H23N5O5 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide
PubChem CID51059996
Molecular FormulaC17H23N5O5
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC NameN-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)N/C(N)=N/C2CCCCCCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O5/c1-11-14(9-13(21(24)25)10-15(11)22(26)27)16(23)20-17(18)19-12-7-5-3-2-4-6-8-12/h9-10,12H,2-8H2,1H3,(H3,18,19,20,23)
InChIKeyRRXUMCHASCHXSR-UHFFFAOYSA-N
XLogP2.97
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
CID 51056886
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 78857037
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
2-methyl-1,3,5-trinitrobenzene
CID 87172748
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736202
2-(2,3-dimethylcyclohexyl)-3,5-dinitrobenzamide
CID 87475786
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171

Frequently Asked Questions

What is the IUPAC name of N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide (CID 51059996) is N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide is Cc1c(C(=O)N/C(N)=N/C2CCCCCCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide?
The InChIKey is RRXUMCHASCHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5/c1-11-14(9-13(21(24)25)10-15(11)22(26)27)16(23)20-17(18)19-12-7-5-3-2-4-6-8-12/h9-10,12H,2-8H2,1H3,(H3,18,19,20,23).
What are the key properties of N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide?
N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide has a molecular weight of 377.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-cyclooctylcarbamimidoyl)-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 51059996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).