N-(4-isocyanocyclohexyl)-2-nitrobenzamide

C14H15N3O3 — CID 123970448

IUPACN-(4-isocyanocyclohexyl)-2-nitrobenzamide
SMILES[C-]#[N+]C1CCC(NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O3/c1-15-10-6-8-11(9-7-10)16-14(18)12-4-2-3-5-13(12)17(19)20/h2-5,10-11H,6-9H2,(H,16,18)
InChIKeyRGFRDGNLRDVBEY-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.56
Rot. Bonds3

About N-(4-isocyanocyclohexyl)-2-nitrobenzamide

N-(4-isocyanocyclohexyl)-2-nitrobenzamide (PubChem CID 123970448) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-(4-isocyanocyclohexyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-isocyanocyclohexyl)-2-nitrobenzamide
PubChem CID123970448
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-(4-isocyanocyclohexyl)-2-nitrobenzamide
SMILES[C-]#[N+]C1CCC(NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15N3O3/c1-15-10-6-8-11(9-7-10)16-14(18)12-4-2-3-5-13(12)17(19)20/h2-5,10-11H,6-9H2,(H,16,18)
InChIKeyRGFRDGNLRDVBEY-UHFFFAOYSA-N
XLogP2.56
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-(8-azabicyclo[3.2.1]octan-3-yl)-2-nitrobenzamide
CID 61237722
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
CID 43596318
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
N-(2-bromocyclopentyl)-2-nitrobenzamide
CID 80663029
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 9454767
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanocyclohexyl)-2-nitrobenzamide?
The IUPAC name of N-(4-isocyanocyclohexyl)-2-nitrobenzamide (CID 123970448) is N-(4-isocyanocyclohexyl)-2-nitrobenzamide.
What is the SMILES notation for N-(4-isocyanocyclohexyl)-2-nitrobenzamide?
The canonical SMILES for N-(4-isocyanocyclohexyl)-2-nitrobenzamide is [C-]#[N+]C1CCC(NC(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-isocyanocyclohexyl)-2-nitrobenzamide?
The InChIKey is RGFRDGNLRDVBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-15-10-6-8-11(9-7-10)16-14(18)12-4-2-3-5-13(12)17(19)20/h2-5,10-11H,6-9H2,(H,16,18).
What are the key properties of N-(4-isocyanocyclohexyl)-2-nitrobenzamide?
N-(4-isocyanocyclohexyl)-2-nitrobenzamide has a molecular weight of 273.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanocyclohexyl)-2-nitrobenzamide is sourced from PubChem (CID 123970448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).