methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate

C10H12ClN3O4 — CID 114284015

IUPACmethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
SMILESCCC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C10H12ClN3O4/c1-3-6(10(15)18-2)12-9-7(14(16)17)4-5-8(11)13-9/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyKDLLJQZCHZWJFT-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate

methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate (PubChem CID 114284015) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
PubChem CID114284015
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC Namemethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
SMILESCCC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C10H12ClN3O4/c1-3-6(10(15)18-2)12-9-7(14(16)17)4-5-8(11)13-9/h4-6H,3H2,1-2H3,(H,12,13)
InChIKeyKDLLJQZCHZWJFT-UHFFFAOYSA-N
XLogP2.01
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

2,6-dichloro-3-nitropyridine;[(2S)-1-methoxy-1,4-dioxopentan-2-yl]azanium;methyl (2S)-2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-oxopentanoate;chloride
CID 159176758
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
CID 106162464
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106178690
N-(6-chloro-3-nitro-2-pyridinyl)ethanesulfonamide
CID 104821414
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate?
The IUPAC name of methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate (CID 114284015) is methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate.
What is the SMILES notation for methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate?
The canonical SMILES for methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate is CCC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate?
The InChIKey is KDLLJQZCHZWJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c1-3-6(10(15)18-2)12-9-7(14(16)17)4-5-8(11)13-9/h4-6H,3H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate?
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate has a molecular weight of 273.68 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 114284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).