benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate

C18H19ClN2O6 — CID 171888872

IUPACbenzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C18H19ClN2O6/c19-14-7-6-13(10-15(14)21(25)26)17(23)16(22)8-9-20-18(24)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,20,24)
InChIKeyDIEUHGWIOYRWBA-UHFFFAOYSA-N
MW394.81 g/mol
LogP2.96
Rot. Bonds8

About benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888872) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888872
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Namebenzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C18H19ClN2O6/c19-14-7-6-13(10-15(14)21(25)26)17(23)16(22)8-9-20-18(24)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,20,24)
InChIKeyDIEUHGWIOYRWBA-UHFFFAOYSA-N
XLogP2.96
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
CID 171888812
benzyl N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]carbamate
CID 171889442
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171888872) is benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is DIEUHGWIOYRWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c19-14-7-6-13(10-15(14)21(25)26)17(23)16(22)8-9-20-18(24)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,20,24).
What are the key properties of benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 394.81 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).