benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate

C18H15ClN2O4 — CID 170462961

IUPACbenzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cl)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H15ClN2O4/c19-16-10-9-15(17(12-16)21(23)24)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,20,22)
InChIKeyNSMKNSHODKUOPA-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.92
Rot. Bonds5

About benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate

benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170462961) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170462961
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Namebenzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cl)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C18H15ClN2O4/c19-16-10-9-15(17(12-16)21(23)24)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,20,22)
InChIKeyNSMKNSHODKUOPA-UHFFFAOYSA-N
XLogP3.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170462941

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate (CID 170462961) is benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Cl)cc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is NSMKNSHODKUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-16-10-9-15(17(12-16)21(23)24)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13H2,(H,20,22).
What are the key properties of benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 358.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).