(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone

C12H14ClN3O3 — CID 113251152

IUPAC(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14ClN3O3/c1-12(2)3-4-15(7-12)11(17)8-5-10(13)14-6-9(8)16(18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyVFOYJFAYYBDNEF-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.52
Rot. Bonds2

About (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone

(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone (PubChem CID 113251152) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
PubChem CID113251152
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14ClN3O3/c1-12(2)3-4-15(7-12)11(17)8-5-10(13)14-6-9(8)16(18)19/h5-6H,3-4,7H2,1-2H3
InChIKeyVFOYJFAYYBDNEF-UHFFFAOYSA-N
XLogP2.52
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103734032
(2-chloro-5-nitro-4-pyridinyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113356775
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 103730924
(2,5-dichloro-4-pyridinyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114918451
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995
(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 103733728
methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
CID 103733033
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone (CID 113251152) is (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone is CC1(C)CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is VFOYJFAYYBDNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-12(2)3-4-15(7-12)11(17)8-5-10(13)14-6-9(8)16(18)19/h5-6H,3-4,7H2,1-2H3.
What are the key properties of (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone?
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 283.71 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113251152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).