3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate

C13H15ClN2O6 — CID 150707862

IUPAC3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate
SMILESCC(C)(C)COC(=O)CC(=O)Oc1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O6/c1-13(2,3)7-21-10(17)4-11(18)22-12-8(14)5-15-6-9(12)16(19)20/h5-6H,4,7H2,1-3H3
InChIKeyJNFZYXYJCPYPDJ-UHFFFAOYSA-N
MW330.72 g/mol
LogP2.53
Rot. Bonds5

About 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate

3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate (PubChem CID 150707862) has the molecular formula C13H15ClN2O6 and a molecular weight of 330.72 g/mol. Its IUPAC name is 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate.

Molecular Properties

Compound Name3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate
PubChem CID150707862
Molecular FormulaC13H15ClN2O6
Molecular Weight330.72 g/mol
Exact Mass330.06
IUPAC Name3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate
SMILESCC(C)(C)COC(=O)CC(=O)Oc1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O6/c1-13(2,3)7-21-10(17)4-11(18)22-12-8(14)5-15-6-9(12)16(19)20/h5-6H,4,7H2,1-3H3
InChIKeyJNFZYXYJCPYPDJ-UHFFFAOYSA-N
XLogP2.53
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol
CID 114286022
methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate
CID 114286295
3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol
CID 114286278
1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine
CID 103519820
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(methylamino)butanamide
CID 107718608
tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
CID 86731217
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623
4-(2-chloro-6-nitrophenoxy)-2-(ethylamino)-2-methylbutanamide
CID 107718607
2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 141067812

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate?
The IUPAC name of 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate (CID 150707862) is 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate.
What is the SMILES notation for 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate?
The canonical SMILES for 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate is CC(C)(C)COC(=O)CC(=O)Oc1c(Cl)cncc1[N+](=O)[O-].
What is the InChIKey of 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate?
The InChIKey is JNFZYXYJCPYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O6/c1-13(2,3)7-21-10(17)4-11(18)22-12-8(14)5-15-6-9(12)16(19)20/h5-6H,4,7H2,1-3H3.
What are the key properties of 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate?
3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate has a molecular weight of 330.72 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate is sourced from PubChem (CID 150707862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).