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

C17H19N3O6 — CID 171856314

IUPACbenzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O6/c18-13-7-6-12(8-14(13)20(24)25)16(22)15(21)9-19-17(23)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10,18H2,(H,19,23)
InChIKeyJGBYEYBVHCHGLY-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.50
Rot. Bonds7

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

benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171856314) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171856314
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namebenzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESNc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O6/c18-13-7-6-12(8-14(13)20(24)25)16(22)15(21)9-19-17(23)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10,18H2,(H,19,23)
InChIKeyJGBYEYBVHCHGLY-UHFFFAOYSA-N
XLogP1.50
TPSA147.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856826
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171856292
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558
benzyl N-[3-(4-chloro-3-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855821
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate (CID 171856314) is benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate is Nc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is JGBYEYBVHCHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c18-13-7-6-12(8-14(13)20(24)25)16(22)15(21)9-19-17(23)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10,18H2,(H,19,23).
What are the key properties of benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 361.35 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).