(Z,2S)-1-nitrooct-5-en-2-amine

C8H16N2O2 — CID 50940631

IUPAC(Z,2S)-1-nitrooct-5-en-2-amine
SMILESCC/C=C\CC[C@H](N)C[N+](=O)[O-]
InChIInChI=1S/C8H16N2O2/c1-2-3-4-5-6-8(9)7-10(11)12/h3-4,8H,2,5-7,9H2,1H3/b4-3-/t8-/m0/s1
InChIKeyAVMLLUQDLLXJLP-VEMNSZJBSA-N
MW172.23 g/mol
LogP1.34
Rot. Bonds6

About (Z,2S)-1-nitrooct-5-en-2-amine

(Z,2S)-1-nitrooct-5-en-2-amine (PubChem CID 50940631) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (Z,2S)-1-nitrooct-5-en-2-amine.

Molecular Properties

Compound Name(Z,2S)-1-nitrooct-5-en-2-amine
PubChem CID50940631
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(Z,2S)-1-nitrooct-5-en-2-amine
SMILESCC/C=C\CC[C@H](N)C[N+](=O)[O-]
InChIInChI=1S/C8H16N2O2/c1-2-3-4-5-6-8(9)7-10(11)12/h3-4,8H,2,5-7,9H2,1H3/b4-3-/t8-/m0/s1
InChIKeyAVMLLUQDLLXJLP-VEMNSZJBSA-N
XLogP1.34
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

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CID 22344833
(Z)-dec-7-en-3-amine
CID 55254863
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3-methylnon-6-en-1-amine
CID 54538650
tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate
CID 140760649
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CID 71391657
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
(Z)-2-methyl-2-nitrododec-9-en-3-ol
CID 24976754

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-1-nitrooct-5-en-2-amine?
The IUPAC name of (Z,2S)-1-nitrooct-5-en-2-amine (CID 50940631) is (Z,2S)-1-nitrooct-5-en-2-amine.
What is the SMILES notation for (Z,2S)-1-nitrooct-5-en-2-amine?
The canonical SMILES for (Z,2S)-1-nitrooct-5-en-2-amine is CC/C=C\CC[C@H](N)C[N+](=O)[O-].
What is the InChIKey of (Z,2S)-1-nitrooct-5-en-2-amine?
The InChIKey is AVMLLUQDLLXJLP-VEMNSZJBSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-3-4-5-6-8(9)7-10(11)12/h3-4,8H,2,5-7,9H2,1H3/b4-3-/t8-/m0/s1.
What are the key properties of (Z,2S)-1-nitrooct-5-en-2-amine?
(Z,2S)-1-nitrooct-5-en-2-amine has a molecular weight of 172.23 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-1-nitrooct-5-en-2-amine is sourced from PubChem (CID 50940631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).