2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine

C12H17ClN2O2 — CID 79175719

IUPAC2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine
SMILESCc1cc(C(C(C)C)C(C)Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-7(2)12(9(4)13)10-5-8(3)11(6-14-10)15(16)17/h5-7,9,12H,1-4H3
InChIKeyYVGKWTMPLOAJQV-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.67
Rot. Bonds4

About 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine

2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine (PubChem CID 79175719) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine
PubChem CID79175719
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine
SMILESCc1cc(C(C(C)C)C(C)Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-7(2)12(9(4)13)10-5-8(3)11(6-14-10)15(16)17/h5-7,9,12H,1-4H3
InChIKeyYVGKWTMPLOAJQV-UHFFFAOYSA-N
XLogP3.67
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(1S)-1-(4-methyl-5-nitro-2-pyridinyl)propan-1-amine
CID 130624745
4-methyl-2-(4-methyl-5-nitro-2-pyridinyl)pentanoic acid
CID 104571708
N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79173859
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
2-(2-chlorobutyl)-4-methyl-5-nitropyridine
CID 79176104
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
4-methyl-5-nitropyridine-2-carbaldehyde
CID 14570994
N-[1-(4-ethylsulfanylphenyl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 133329346
4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133365275
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine?
The IUPAC name of 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine (CID 79175719) is 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine.
What is the SMILES notation for 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine?
The canonical SMILES for 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine is Cc1cc(C(C(C)C)C(C)Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine?
The InChIKey is YVGKWTMPLOAJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-7(2)12(9(4)13)10-5-8(3)11(6-14-10)15(16)17/h5-7,9,12H,1-4H3.
What are the key properties of 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine?
2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine has a molecular weight of 256.73 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine is sourced from PubChem (CID 79175719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).