benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate

C19H16N2O6 — CID 170463436

IUPACbenzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
SMILESO=Cc1cc([N+](=O)[O-])cc(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C19H16N2O6/c22-12-16-11-17(21(25)26)10-15(18(16)23)8-4-5-9-20-19(24)27-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,5,9,13H2,(H,20,24)
InChIKeyHCAFYVXYNCOVDJ-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.78
Rot. Bonds6

About benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate

benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170463436) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170463436
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Namebenzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
SMILESO=Cc1cc([N+](=O)[O-])cc(C#CCCNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C19H16N2O6/c22-12-16-11-17(21(25)26)10-15(18(16)23)8-4-5-9-20-19(24)27-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,5,9,13H2,(H,20,24)
InChIKeyHCAFYVXYNCOVDJ-UHFFFAOYSA-N
XLogP2.78
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463482
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate (CID 170463436) is benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate is O=Cc1cc([N+](=O)[O-])cc(C#CCCNC(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is HCAFYVXYNCOVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-12-16-11-17(21(25)26)10-15(18(16)23)8-4-5-9-20-19(24)27-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,5,9,13H2,(H,20,24).
What are the key properties of benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 368.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).