benzyl N-(6-diazo-5-oxohexyl)carbamate

C14H17N3O3 — CID 85248531

IUPACbenzyl N-(6-diazo-5-oxohexyl)carbamate
SMILES[N-]=[N+]=CC(=O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H17N3O3/c15-17-10-13(18)8-4-5-9-16-14(19)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,16,19)
InChIKeyNPSLDPUORXPVGV-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.95
Rot. Bonds8

About benzyl N-(6-diazo-5-oxohexyl)carbamate

benzyl N-(6-diazo-5-oxohexyl)carbamate (PubChem CID 85248531) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is benzyl N-(6-diazo-5-oxohexyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-diazo-5-oxohexyl)carbamate
PubChem CID85248531
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namebenzyl N-(6-diazo-5-oxohexyl)carbamate
SMILES[N-]=[N+]=CC(=O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H17N3O3/c15-17-10-13(18)8-4-5-9-16-14(19)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,16,19)
InChIKeyNPSLDPUORXPVGV-UHFFFAOYSA-N
XLogP1.95
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[12-(methylideneamino)-12-oxododecyl]carbamate
CID 130468290
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-diazo-5-oxohexyl)carbamate?
The IUPAC name of benzyl N-(6-diazo-5-oxohexyl)carbamate (CID 85248531) is benzyl N-(6-diazo-5-oxohexyl)carbamate.
What is the SMILES notation for benzyl N-(6-diazo-5-oxohexyl)carbamate?
The canonical SMILES for benzyl N-(6-diazo-5-oxohexyl)carbamate is [N-]=[N+]=CC(=O)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-diazo-5-oxohexyl)carbamate?
The InChIKey is NPSLDPUORXPVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-17-10-13(18)8-4-5-9-16-14(19)20-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,16,19).
What are the key properties of benzyl N-(6-diazo-5-oxohexyl)carbamate?
benzyl N-(6-diazo-5-oxohexyl)carbamate has a molecular weight of 275.31 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-diazo-5-oxohexyl)carbamate is sourced from PubChem (CID 85248531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).