N-(2-nitro-3-pyridinyl)azepan-3-amine

C11H16N4O2 — CID 113424918

IUPACN-(2-nitro-3-pyridinyl)azepan-3-amine
SMILESO=[N+]([O-])c1ncccc1NC1CCCCNC1
InChIInChI=1S/C11H16N4O2/c16-15(17)11-10(5-3-7-13-11)14-9-4-1-2-6-12-8-9/h3,5,7,9,12,14H,1-2,4,6,8H2
InChIKeyNMPJWVHWAUFYHB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.54
Rot. Bonds3

About N-(2-nitro-3-pyridinyl)azepan-3-amine

N-(2-nitro-3-pyridinyl)azepan-3-amine (PubChem CID 113424918) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-(2-nitro-3-pyridinyl)azepan-3-amine.

Molecular Properties

Compound NameN-(2-nitro-3-pyridinyl)azepan-3-amine
PubChem CID113424918
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC NameN-(2-nitro-3-pyridinyl)azepan-3-amine
SMILESO=[N+]([O-])c1ncccc1NC1CCCCNC1
InChIInChI=1S/C11H16N4O2/c16-15(17)11-10(5-3-7-13-11)14-9-4-1-2-6-12-8-9/h3,5,7,9,12,14H,1-2,4,6,8H2
InChIKeyNMPJWVHWAUFYHB-UHFFFAOYSA-N
XLogP1.54
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[(3S)-piperidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635602
N-(3,5-dimethylcyclohexyl)-2-nitropyridin-3-amine
CID 112692570
3-nitro-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine;hydrochloride
CID 71635600
4-[(2-nitro-3-pyridinyl)amino]cyclohexane-1-carboxamide
CID 112690479
N-(2-methylpiperidin-3-yl)-2-nitropyridin-3-amine
CID 114695322
N-(2-ethylcyclohexyl)-2-nitropyridin-3-amine
CID 113224726
N-(2-ethylphenyl)azepan-3-amine
CID 102076155
N-(cyclopropylmethyl)-2-nitropyridin-3-amine
CID 119030468
N-(2-cyclopentylethyl)-2-nitropyridin-3-amine
CID 112685150
N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
CID 83004062
N-methyl-2-nitropyridin-3-amine
CID 555983
6-(azepan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472329

Frequently Asked Questions

What is the IUPAC name of N-(2-nitro-3-pyridinyl)azepan-3-amine?
The IUPAC name of N-(2-nitro-3-pyridinyl)azepan-3-amine (CID 113424918) is N-(2-nitro-3-pyridinyl)azepan-3-amine.
What is the SMILES notation for N-(2-nitro-3-pyridinyl)azepan-3-amine?
The canonical SMILES for N-(2-nitro-3-pyridinyl)azepan-3-amine is O=[N+]([O-])c1ncccc1NC1CCCCNC1.
What is the InChIKey of N-(2-nitro-3-pyridinyl)azepan-3-amine?
The InChIKey is NMPJWVHWAUFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-15(17)11-10(5-3-7-13-11)14-9-4-1-2-6-12-8-9/h3,5,7,9,12,14H,1-2,4,6,8H2.
What are the key properties of N-(2-nitro-3-pyridinyl)azepan-3-amine?
N-(2-nitro-3-pyridinyl)azepan-3-amine has a molecular weight of 236.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitro-3-pyridinyl)azepan-3-amine is sourced from PubChem (CID 113424918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).