(4S,5E)-4-(nitromethyl)hepta-1,5-diene

C8H13NO2 — CID 125476268

IUPAC(4S,5E)-4-(nitromethyl)hepta-1,5-diene
SMILESC=CC[C@@H](/C=C/C)C[N+](=O)[O-]
InChIInChI=1S/C8H13NO2/c1-3-5-8(6-4-2)7-9(10)11/h3-4,6,8H,1,5,7H2,2H3/b6-4+/t8-/m0/s1
InChIKeyVIJHHSNFTCXGKR-JQTRYQTASA-N
MW155.20 g/mol
LogP2.03
Rot. Bonds5

About (4S,5E)-4-(nitromethyl)hepta-1,5-diene

(4S,5E)-4-(nitromethyl)hepta-1,5-diene (PubChem CID 125476268) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (4S,5E)-4-(nitromethyl)hepta-1,5-diene.

Molecular Properties

Compound Name(4S,5E)-4-(nitromethyl)hepta-1,5-diene
PubChem CID125476268
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(4S,5E)-4-(nitromethyl)hepta-1,5-diene
SMILESC=CC[C@@H](/C=C/C)C[N+](=O)[O-]
InChIInChI=1S/C8H13NO2/c1-3-5-8(6-4-2)7-9(10)11/h3-4,6,8H,1,5,7H2,2H3/b6-4+/t8-/m0/s1
InChIKeyVIJHHSNFTCXGKR-JQTRYQTASA-N
XLogP2.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-Nitro-2-hexene
CID 5364620
(E)-4-(nitromethyl)oct-2-ene
CID 134950176
(E)-4-methyl-5-nitropent-2-ene
CID 134950199
3-(Nitromethyl)cyclopentene
CID 12848622
3,5-Dimethyl-4-nitrocyclohex-1-ene
CID 20405348
4-Methyl-5-nitropent-1-ene
CID 87723580
1,3-Difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene
CID 68854561
(3Z,6Z,9Z,12Z,15Z,18Z)-22-nitrodocosa-3,6,9,12,15,18-hexaene
CID 11530272
1-Nitrohex-3-ene
CID 10844409
(Z)-1-nitrohex-3-ene
CID 13700827
(E)-8-nitrooct-2-ene
CID 134995864
(E)-1-nitrodec-4-ene
CID 134996032

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-4-(nitromethyl)hepta-1,5-diene?
The IUPAC name of (4S,5E)-4-(nitromethyl)hepta-1,5-diene (CID 125476268) is (4S,5E)-4-(nitromethyl)hepta-1,5-diene.
What is the SMILES notation for (4S,5E)-4-(nitromethyl)hepta-1,5-diene?
The canonical SMILES for (4S,5E)-4-(nitromethyl)hepta-1,5-diene is C=CC[C@@H](/C=C/C)C[N+](=O)[O-].
What is the InChIKey of (4S,5E)-4-(nitromethyl)hepta-1,5-diene?
The InChIKey is VIJHHSNFTCXGKR-JQTRYQTASA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-8(6-4-2)7-9(10)11/h3-4,6,8H,1,5,7H2,2H3/b6-4+/t8-/m0/s1.
What are the key properties of (4S,5E)-4-(nitromethyl)hepta-1,5-diene?
(4S,5E)-4-(nitromethyl)hepta-1,5-diene has a molecular weight of 155.20 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-4-(nitromethyl)hepta-1,5-diene is sourced from PubChem (CID 125476268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).