benzyl N-cyclohexyl-N-(nitromethyl)carbamate

C15H20N2O4 — CID 100967512

IUPACbenzyl N-cyclohexyl-N-(nitromethyl)carbamate
SMILESO=C(OCc1ccccc1)N(C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C15H20N2O4/c18-15(21-11-13-7-3-1-4-8-13)16(12-17(19)20)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeySHWGUURJNQPJFW-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.19
Rot. Bonds5

About benzyl N-cyclohexyl-N-(nitromethyl)carbamate

benzyl N-cyclohexyl-N-(nitromethyl)carbamate (PubChem CID 100967512) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is benzyl N-cyclohexyl-N-(nitromethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-cyclohexyl-N-(nitromethyl)carbamate
PubChem CID100967512
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namebenzyl N-cyclohexyl-N-(nitromethyl)carbamate
SMILESO=C(OCc1ccccc1)N(C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C15H20N2O4/c18-15(21-11-13-7-3-1-4-8-13)16(12-17(19)20)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeySHWGUURJNQPJFW-UHFFFAOYSA-N
XLogP3.19
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-(benzenesulfonyl)-N-cyclohexylcarbamate
CID 100967511
benzyl 2-[cyclohexyl-(2-hydroxyacetyl)amino]acetate
CID 69287668
benzyl N-(3-aminocyclohexyl)-N-methylcarbamate
CID 138114146
benzyl N-(2-hydroxyethyl)-N-piperidin-4-ylcarbamate
CID 171068971
benzyl N-cyclopropyl-N-[(3S)-piperidin-3-yl]carbamate
CID 66569398
benzyl N-[3-[cycloheptyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224555
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
benzyl N-[3-[cyclohexyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224565
(3R)-3-[carboxymethyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylic acid
CID 140554013
benzyl N-ethyl-N-[2-(methylamino)cyclohexyl]carbamate
CID 66569376

Frequently Asked Questions

What is the IUPAC name of benzyl N-cyclohexyl-N-(nitromethyl)carbamate?
The IUPAC name of benzyl N-cyclohexyl-N-(nitromethyl)carbamate (CID 100967512) is benzyl N-cyclohexyl-N-(nitromethyl)carbamate.
What is the SMILES notation for benzyl N-cyclohexyl-N-(nitromethyl)carbamate?
The canonical SMILES for benzyl N-cyclohexyl-N-(nitromethyl)carbamate is O=C(OCc1ccccc1)N(C[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of benzyl N-cyclohexyl-N-(nitromethyl)carbamate?
The InChIKey is SHWGUURJNQPJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-15(21-11-13-7-3-1-4-8-13)16(12-17(19)20)14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2.
What are the key properties of benzyl N-cyclohexyl-N-(nitromethyl)carbamate?
benzyl N-cyclohexyl-N-(nitromethyl)carbamate has a molecular weight of 292.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-cyclohexyl-N-(nitromethyl)carbamate is sourced from PubChem (CID 100967512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).