1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one

C11H15N3O3 — CID 67636400

IUPAC1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one
SMILESCCCCCC(=O)c1ccnc([N+](=O)[O-])c1N
InChIInChI=1S/C11H15N3O3/c1-2-3-4-5-9(15)8-6-7-13-11(10(8)12)14(16)17/h6-7H,2-5,12H2,1H3
InChIKeyMWYROLLRXNMYMR-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.34
Rot. Bonds6

About 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one

1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one (PubChem CID 67636400) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one.

Molecular Properties

Compound Name1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one
PubChem CID67636400
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one
SMILESCCCCCC(=O)c1ccnc([N+](=O)[O-])c1N
InChIInChI=1S/C11H15N3O3/c1-2-3-4-5-9(15)8-6-7-13-11(10(8)12)14(16)17/h6-7H,2-5,12H2,1H3
InChIKeyMWYROLLRXNMYMR-UHFFFAOYSA-N
XLogP2.34
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-methyl-2-nitro-N-pentanoylpyridine-4-carboxamide
CID 54378426
2-amino-3-nitro-N-pentylpyridine-4-carboxamide
CID 67636617
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
1-quinolin-4-yldecan-1-one
CID 105086389
2,4-dinitropyridin-3-amine
CID 19034991
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(5-amino-1H-pyrazol-4-yl)heptan-1-one
CID 65360495
1-(5-amino-1H-pyrazol-4-yl)nonan-1-one
CID 65360544
1-(2-methoxy-3-pyridinyl)octan-1-one
CID 105086571

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one?
The IUPAC name of 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one (CID 67636400) is 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one.
What is the SMILES notation for 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one?
The canonical SMILES for 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one is CCCCCC(=O)c1ccnc([N+](=O)[O-])c1N.
What is the InChIKey of 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one?
The InChIKey is MWYROLLRXNMYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-2-3-4-5-9(15)8-6-7-13-11(10(8)12)14(16)17/h6-7H,2-5,12H2,1H3.
What are the key properties of 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one?
1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one has a molecular weight of 237.26 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-nitro-4-pyridinyl)hexan-1-one is sourced from PubChem (CID 67636400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).