[(E)-2-nitrodec-1-en-3-ynyl]benzene

C16H19NO2 — CID 101446038

IUPAC[(E)-2-nitrodec-1-en-3-ynyl]benzene
SMILESCCCCCCC#C/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H19NO2/c1-2-3-4-5-6-10-13-16(17(18)19)14-15-11-8-7-9-12-15/h7-9,11-12,14H,2-6H2,1H3/b16-14+
InChIKeyJUCMSBPIOPSPCF-JQIJEIRASA-N
MW257.33 g/mol
LogP4.28
Rot. Bonds6

About [(E)-2-nitrodec-1-en-3-ynyl]benzene

[(E)-2-nitrodec-1-en-3-ynyl]benzene (PubChem CID 101446038) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(E)-2-nitrodec-1-en-3-ynyl]benzene.

Molecular Properties

Compound Name[(E)-2-nitrodec-1-en-3-ynyl]benzene
PubChem CID101446038
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[(E)-2-nitrodec-1-en-3-ynyl]benzene
SMILESCCCCCCC#C/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H19NO2/c1-2-3-4-5-6-10-13-16(17(18)19)14-15-11-8-7-9-12-15/h7-9,11-12,14H,2-6H2,1H3/b16-14+
InChIKeyJUCMSBPIOPSPCF-JQIJEIRASA-N
XLogP4.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
(2E)-2-benzylideneheptanoic acid
CID 14318164
heptane;N-methylmethanamine;(E)-2-methyl-3-phenylprop-2-enal
CID 142518237
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
2-nitroprop-1-enylbenzene
CID 12807
1,2-bis(oct-1-ynyl)benzene
CID 11087701
(2E)-2-benzylidenehexanoic acid
CID 5354388
heptadec-2-ynoic acid
CID 22600366
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
tridec-1-ynylbenzene
CID 19991064
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054

Frequently Asked Questions

What is the IUPAC name of [(E)-2-nitrodec-1-en-3-ynyl]benzene?
The IUPAC name of [(E)-2-nitrodec-1-en-3-ynyl]benzene (CID 101446038) is [(E)-2-nitrodec-1-en-3-ynyl]benzene.
What is the SMILES notation for [(E)-2-nitrodec-1-en-3-ynyl]benzene?
The canonical SMILES for [(E)-2-nitrodec-1-en-3-ynyl]benzene is CCCCCCC#C/C(=C\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-2-nitrodec-1-en-3-ynyl]benzene?
The InChIKey is JUCMSBPIOPSPCF-JQIJEIRASA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-4-5-6-10-13-16(17(18)19)14-15-11-8-7-9-12-15/h7-9,11-12,14H,2-6H2,1H3/b16-14+.
What are the key properties of [(E)-2-nitrodec-1-en-3-ynyl]benzene?
[(E)-2-nitrodec-1-en-3-ynyl]benzene has a molecular weight of 257.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-nitrodec-1-en-3-ynyl]benzene is sourced from PubChem (CID 101446038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).