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

C17H17BrN2O6 — CID 171857064

IUPACbenzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(Br)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H17BrN2O6/c18-12-6-7-13(14(8-12)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,9-10H2,(H,19,23)
InChIKeyGIWNRAGOBWTYBJ-UHFFFAOYSA-N
MW425.24 g/mol
LogP2.68
Rot. Bonds7

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

benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857064) has the molecular formula C17H17BrN2O6 and a molecular weight of 425.24 g/mol. Its IUPAC name is benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857064
Molecular FormulaC17H17BrN2O6
Molecular Weight425.24 g/mol
Exact Mass424.03
IUPAC Namebenzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(Br)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C17H17BrN2O6/c18-12-6-7-13(14(8-12)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,9-10H2,(H,19,23)
InChIKeyGIWNRAGOBWTYBJ-UHFFFAOYSA-N
XLogP2.68
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.68
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-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
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
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
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-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171857015
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate (CID 171857064) is benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1ccc(Br)cc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is GIWNRAGOBWTYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6/c18-12-6-7-13(14(8-12)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,9-10H2,(H,19,23).
What are the key properties of benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 425.24 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).