tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate

C12H13ClN2O4 — CID 134128965

IUPACtert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(C=O)cc(Cl)nc1C=O
InChIInChI=1S/C12H13ClN2O4/c1-12(2,3)19-11(18)15-10-7(5-16)4-9(13)14-8(10)6-17/h4-6H,1-3H3,(H,15,18)
InChIKeyJLDDJHMKYVHCTF-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate

tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate (PubChem CID 134128965) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate
PubChem CID134128965
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Nametert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(C=O)cc(Cl)nc1C=O
InChIInChI=1S/C12H13ClN2O4/c1-12(2,3)19-11(18)15-10-7(5-16)4-9(13)14-8(10)6-17/h4-6H,1-3H3,(H,15,18)
InChIKeyJLDDJHMKYVHCTF-UHFFFAOYSA-N
XLogP2.71
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-(5-chloro-6-formyl-2-pyridinyl)carbamate
CID 123779338
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl N-(4-chloro-3-fluoro-5-formylphenyl)carbamate
CID 84810125
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate
CID 84808075
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
tert-butyl N-(4-formyl-1H-pyrazol-5-yl)carbamate
CID 20624447
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate (CID 134128965) is tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1c(C=O)cc(Cl)nc1C=O.
What is the InChIKey of tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate?
The InChIKey is JLDDJHMKYVHCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-12(2,3)19-11(18)15-10-7(5-16)4-9(13)14-8(10)6-17/h4-6H,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate?
tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate has a molecular weight of 284.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-2,4-diformyl-3-pyridinyl)carbamate is sourced from PubChem (CID 134128965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).