2-(nitromethyl)azepane

C7H14N2O2 — CID 70628611

IUPAC2-(nitromethyl)azepane
SMILESO=[N+]([O-])CC1CCCCCN1
InChIInChI=1S/C7H14N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h7-8H,1-6H2
InChIKeyWCTGTXVJNALSJW-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.80
Rot. Bonds2

About 2-(nitromethyl)azepane

2-(nitromethyl)azepane (PubChem CID 70628611) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(nitromethyl)azepane.

Molecular Properties

Compound Name2-(nitromethyl)azepane
PubChem CID70628611
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name2-(nitromethyl)azepane
SMILESO=[N+]([O-])CC1CCCCCN1
InChIInChI=1S/C7H14N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h7-8H,1-6H2
InChIKeyWCTGTXVJNALSJW-UHFFFAOYSA-N
XLogP0.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(fluoromethyl)azocane
CID 170142115
[(2S)-azepan-2-yl]methanol
CID 870731
(2S)-2-(cyclohexylmethyl)piperidine
CID 51377530
[(2S)-azepan-2-yl]methanol;hydrochloride
CID 163198382
2-(cycloheptylmethyl)piperidine
CID 79006754
2-[(2R)-azepan-2-yl]acetic acid
CID 96634576
(2S)-2-[3-[(2S)-piperidin-2-yl]propyl]piperidine
CID 29416072
(2R)-2-[3-[(2R)-piperidin-2-yl]propyl]piperidine
CID 29416085
CID 176937281
CID 176937281
1-[(2R)-azepan-2-yl]propan-2-one
CID 97048950
N-methyl-N-(4-nitrophenyl)-3-piperidin-2-ylpropanamide
CID 62210857
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)azepane?
The IUPAC name of 2-(nitromethyl)azepane (CID 70628611) is 2-(nitromethyl)azepane.
What is the SMILES notation for 2-(nitromethyl)azepane?
The canonical SMILES for 2-(nitromethyl)azepane is O=[N+]([O-])CC1CCCCCN1.
What is the InChIKey of 2-(nitromethyl)azepane?
The InChIKey is WCTGTXVJNALSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h7-8H,1-6H2.
What are the key properties of 2-(nitromethyl)azepane?
2-(nitromethyl)azepane has a molecular weight of 158.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)azepane is sourced from PubChem (CID 70628611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).