tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate

C17H18N4O5 — CID 176805240

IUPACtert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnccc1/C=N\Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c1-17(2,3)25-16(22)20-15-11-18-9-8-12(15)10-19-26-14-6-4-13(5-7-14)21(23)24/h4-11H,1-3H3,(H,20,22)/b19-10-
InChIKeyZLSILBXOUHWMCD-GRSHGNNSSA-N
MW358.35 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate

tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate (PubChem CID 176805240) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate
PubChem CID176805240
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Nametert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnccc1/C=N\Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c1-17(2,3)25-16(22)20-15-11-18-9-8-12(15)10-19-26-14-6-4-13(5-7-14)21(23)24/h4-11H,1-3H3,(H,20,22)/b19-10-
InChIKeyZLSILBXOUHWMCD-GRSHGNNSSA-N
XLogP3.75
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate
CID 59853007
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466
tert-butyl N-[3-[(4-methoxybenzoyl)amino]-4-pyridinyl]carbamate
CID 12069537
tert-butyl N-(2-hydroxy-3-methyl-5-nitrophenyl)carbamate;ethane
CID 143884913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate (CID 176805240) is tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnccc1/C=N\Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate?
The InChIKey is ZLSILBXOUHWMCD-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-17(2,3)25-16(22)20-15-11-18-9-8-12(15)10-19-26-14-6-4-13(5-7-14)21(23)24/h4-11H,1-3H3,(H,20,22)/b19-10-.
What are the key properties of tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate?
tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate has a molecular weight of 358.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(Z)-(4-nitrophenoxy)iminomethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 176805240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).