benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate

C18H17N3O6 — CID 171856558

IUPACbenzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O6/c19-9-13-6-7-14(15(8-13)21(25)26)17(23)16(22)10-20-18(24)27-11-12-4-2-1-3-5-12/h1-8,16-17,22-23H,10-11H2,(H,20,24)
InChIKeyWQEOPPGXLWGCBR-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.79
Rot. Bonds7

About benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171856558) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171856558
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namebenzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O6/c19-9-13-6-7-14(15(8-13)21(25)26)17(23)16(22)10-20-18(24)27-11-12-4-2-1-3-5-12/h1-8,16-17,22-23H,10-11H2,(H,20,24)
InChIKeyWQEOPPGXLWGCBR-UHFFFAOYSA-N
XLogP1.79
TPSA145.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855951
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171856292
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (CID 171856558) is benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is N#Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is WQEOPPGXLWGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c19-9-13-6-7-14(15(8-13)21(25)26)17(23)16(22)10-20-18(24)27-11-12-4-2-1-3-5-12/h1-8,16-17,22-23H,10-11H2,(H,20,24).
What are the key properties of benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 371.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).