benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate

C16H16ClN3O6 — CID 171856292

IUPACbenzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ncc(Cl)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C16H16ClN3O6/c17-11-6-12(20(24)25)14(18-7-11)15(22)13(21)8-19-16(23)26-9-10-4-2-1-3-5-10/h1-7,13,15,21-22H,8-9H2,(H,19,23)
InChIKeyXPFKMCAXGZZIFG-UHFFFAOYSA-N
MW381.77 g/mol
LogP1.96
Rot. Bonds7

About benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171856292) has the molecular formula C16H16ClN3O6 and a molecular weight of 381.77 g/mol. Its IUPAC name is benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171856292
Molecular FormulaC16H16ClN3O6
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Namebenzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ncc(Cl)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C16H16ClN3O6/c17-11-6-12(20(24)25)14(18-7-11)15(22)13(21)8-19-16(23)26-9-10-4-2-1-3-5-10/h1-7,13,15,21-22H,8-9H2,(H,19,23)
InChIKeyXPFKMCAXGZZIFG-UHFFFAOYSA-N
XLogP1.96
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 51.96
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

9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834543
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553
benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate
CID 171856062
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
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
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
CID 171888812
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate (CID 171856292) is benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1ncc(Cl)cc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is XPFKMCAXGZZIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6/c17-11-6-12(20(24)25)14(18-7-11)15(22)13(21)8-19-16(23)26-9-10-4-2-1-3-5-10/h1-7,13,15,21-22H,8-9H2,(H,19,23).
What are the key properties of benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 381.77 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).