tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate

C13H14ClN3O4 — CID 170357689

IUPACtert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate
SMILESCC(C)(C)OC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C13H14ClN3O4/c1-12(2,3)21-11(18)13(4,7-15)9-6-5-8(17(19)20)10(14)16-9/h5-6H,1-4H3
InChIKeyBBUCWSCADVYTED-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate

tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate (PubChem CID 170357689) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate
PubChem CID170357689
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Nametert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate
SMILESCC(C)(C)OC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C13H14ClN3O4/c1-12(2,3)21-11(18)13(4,7-15)9-6-5-8(17(19)20)10(14)16-9/h5-6H,1-4H3
InChIKeyBBUCWSCADVYTED-UHFFFAOYSA-N
XLogP2.77
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

6-chloro-5-nitropyridine-2-carboxylate
CID 6974574
ethyl 2-(3-bromo-5-nitro-4-pyridinyl)-2-cyanopropanoate
CID 103519861
1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one
CID 164914777
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
6-chloro-5-nitropyridin-2-amine
CID 3069277
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide
CID 160902342
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
CID 116739939
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate?
The IUPAC name of tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate (CID 170357689) is tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate.
What is the SMILES notation for tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate?
The canonical SMILES for tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate is CC(C)(C)OC(=O)C(C)(C#N)c1ccc([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate?
The InChIKey is BBUCWSCADVYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-12(2,3)21-11(18)13(4,7-15)9-6-5-8(17(19)20)10(14)16-9/h5-6H,1-4H3.
What are the key properties of tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate?
tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate has a molecular weight of 311.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-5-nitro-2-pyridinyl)-2-cyanopropanoate is sourced from PubChem (CID 170357689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).