tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate

C12H16ClN3O5 — CID 118996751

IUPACtert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
SMILESCCOc1c(NC(=O)OC(C)(C)C)ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H16ClN3O5/c1-5-20-9-8(13)7(16(18)19)6-14-10(9)15-11(17)21-12(2,3)4/h6H,5H2,1-4H3,(H,14,15,17)
InChIKeyMJFSELMRQKUNLP-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate

tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate (PubChem CID 118996751) has the molecular formula C12H16ClN3O5 and a molecular weight of 317.73 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
PubChem CID118996751
Molecular FormulaC12H16ClN3O5
Molecular Weight317.73 g/mol
Exact Mass317.08
IUPAC Nametert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
SMILESCCOc1c(NC(=O)OC(C)(C)C)ncc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H16ClN3O5/c1-5-20-9-8(13)7(16(18)19)6-14-10(9)15-11(17)21-12(2,3)4/h6H,5H2,1-4H3,(H,14,15,17)
InChIKeyMJFSELMRQKUNLP-UHFFFAOYSA-N
XLogP3.39
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-(2-amino-3-phosphanyloxypropyl)carbamate;4-chloro-3-nitroquinoline;ethane
CID 91318728
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
CID 86731217
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-(4-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
CID 146680422
tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
CID 142529079
tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
CID 161489712
tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate
CID 68871818
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate (CID 118996751) is tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate is CCOc1c(NC(=O)OC(C)(C)C)ncc([N+](=O)[O-])c1Cl.
What is the InChIKey of tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate?
The InChIKey is MJFSELMRQKUNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O5/c1-5-20-9-8(13)7(16(18)19)6-14-10(9)15-11(17)21-12(2,3)4/h6H,5H2,1-4H3,(H,14,15,17).
What are the key properties of tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate?
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate has a molecular weight of 317.73 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate is sourced from PubChem (CID 118996751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).