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

C19H19N3O6 — CID 171889064

IUPACbenzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c20-11-15-7-6-14(10-16(15)22(26)27)18(24)17(23)8-9-21-19(25)28-12-13-4-2-1-3-5-13/h1-7,10,17-18,23-24H,8-9,12H2,(H,21,25)
InChIKeyCWKGSKKPYNKSMR-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.18
Rot. Bonds8

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

benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889064) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889064
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Namebenzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c20-11-15-7-6-14(10-16(15)22(26)27)18(24)17(23)8-9-21-19(25)28-12-13-4-2-1-3-5-13/h1-7,10,17-18,23-24H,8-9,12H2,(H,21,25)
InChIKeyCWKGSKKPYNKSMR-UHFFFAOYSA-N
XLogP2.18
TPSA145.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.18
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-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888535
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
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-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171889064) is benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is N#Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is CWKGSKKPYNKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c20-11-15-7-6-14(10-16(15)22(26)27)18(24)17(23)8-9-21-19(25)28-12-13-4-2-1-3-5-13/h1-7,10,17-18,23-24H,8-9,12H2,(H,21,25).
What are the key properties of benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 385.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).