tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate

C14H16N2O4 — CID 138985725

IUPACtert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate
SMILESC#Cc1cc(CNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-5-10-6-11(8-12(7-10)16(18)19)9-15-13(17)20-14(2,3)4/h1,6-8H,9H2,2-4H3,(H,15,17)
InChIKeyUASVQZFNCMXSEA-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate

tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate (PubChem CID 138985725) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate
PubChem CID138985725
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nametert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate
SMILESC#Cc1cc(CNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4/c1-5-10-6-11(8-12(7-10)16(18)19)9-15-13(17)20-14(2,3)4/h1,6-8H,9H2,2-4H3,(H,15,17)
InChIKeyUASVQZFNCMXSEA-UHFFFAOYSA-N
XLogP2.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
CID 157437856
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
CID 166459712
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
CID 126644009
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate (CID 138985725) is tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate is C#Cc1cc(CNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate?
The InChIKey is UASVQZFNCMXSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-5-10-6-11(8-12(7-10)16(18)19)9-15-13(17)20-14(2,3)4/h1,6-8H,9H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate?
tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate has a molecular weight of 276.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 138985725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).