1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene

C18H25NO2 — CID 101458370

IUPAC1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene
SMILESC=C(C)[C@H](/C=C/CCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H25NO2/c1-4-5-6-7-8-9-12-16(15(2)3)17-13-10-11-14-18(17)19(20)21/h9-14,16H,2,4-8H2,1,3H3/b12-9+/t16-/m0/s1
InChIKeyPZMWDDPCKLQVQC-YHVDPYDOSA-N
MW287.40 g/mol
LogP5.78
Rot. Bonds9

About 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene

1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene (PubChem CID 101458370) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene
PubChem CID101458370
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene
SMILESC=C(C)[C@H](/C=C/CCCCCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H25NO2/c1-4-5-6-7-8-9-12-16(15(2)3)17-13-10-11-14-18(17)19(20)21/h9-14,16H,2,4-8H2,1,3H3/b12-9+/t16-/m0/s1
InChIKeyPZMWDDPCKLQVQC-YHVDPYDOSA-N
XLogP5.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene?
The IUPAC name of 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene (CID 101458370) is 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene.
What is the SMILES notation for 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene?
The canonical SMILES for 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene is C=C(C)[C@H](/C=C/CCCCCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene?
The InChIKey is PZMWDDPCKLQVQC-YHVDPYDOSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-5-6-7-8-9-12-16(15(2)3)17-13-10-11-14-18(17)19(20)21/h9-14,16H,2,4-8H2,1,3H3/b12-9+/t16-/m0/s1.
What are the key properties of 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene?
1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene has a molecular weight of 287.40 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4E)-2-methylundeca-1,4-dien-3-yl]-2-nitrobenzene is sourced from PubChem (CID 101458370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).