benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate

C17H17N3O5 — CID 170494416

IUPACbenzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C17H17N3O5/c21-15-10-9-14(19-16(15)20(23)24)8-4-5-11-18-17(22)25-12-13-6-2-1-3-7-13/h1-4,6-10,21H,5,11-12H2,(H,18,22)
InChIKeyYMCLUGHGEKGWBR-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.03
Rot. Bonds7

About benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate

benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170494416) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate
PubChem CID170494416
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Namebenzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C17H17N3O5/c21-15-10-9-14(19-16(15)20(23)24)8-4-5-11-18-17(22)25-12-13-6-2-1-3-7-13/h1-4,6-10,21H,5,11-12H2,(H,18,22)
InChIKeyYMCLUGHGEKGWBR-UHFFFAOYSA-N
XLogP3.03
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462918
methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate
CID 170494480
benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
CID 171888825
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate
CID 170493778
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate (CID 170494416) is benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate?
The InChIKey is YMCLUGHGEKGWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-15-10-9-14(19-16(15)20(23)24)8-4-5-11-18-17(22)25-12-13-6-2-1-3-7-13/h1-4,6-10,21H,5,11-12H2,(H,18,22).
What are the key properties of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate?
benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 343.34 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).