(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene

C12H13NO2 — CID 143833775

IUPAC(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
SMILESC=C/C=C\C(=C)C(=C)/C=C(\C=C)[N+](=O)[O-]
InChIInChI=1S/C12H13NO2/c1-5-7-8-10(3)11(4)9-12(6-2)13(14)15/h5-9H,1-4H2/b8-7-,12-9+
InChIKeyWIRBVRVMNVLZNY-HVTAIUIQSA-N
MW203.24 g/mol
LogP3.19
Rot. Bonds6

About (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene

(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene (PubChem CID 143833775) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene.

Molecular Properties

Compound Name(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
PubChem CID143833775
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
SMILESC=C/C=C\C(=C)C(=C)/C=C(\C=C)[N+](=O)[O-]
InChIInChI=1S/C12H13NO2/c1-5-7-8-10(3)11(4)9-12(6-2)13(14)15/h5-9H,1-4H2/b8-7-,12-9+
InChIKeyWIRBVRVMNVLZNY-HVTAIUIQSA-N
XLogP3.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
[(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate
CID 177396393
(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
2-nitrobuta-1,3-diene
CID 12591973
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
(3Z,7Z)-2-fluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 143982603
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-amine
CID 142405932
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853

Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene?
The IUPAC name of (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene (CID 143833775) is (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene.
What is the SMILES notation for (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene?
The canonical SMILES for (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene is C=C/C=C\C(=C)C(=C)/C=C(\C=C)[N+](=O)[O-].
What is the InChIKey of (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene?
The InChIKey is WIRBVRVMNVLZNY-HVTAIUIQSA-N. The full InChI is InChI=1S/C12H13NO2/c1-5-7-8-10(3)11(4)9-12(6-2)13(14)15/h5-9H,1-4H2/b8-7-,12-9+.
What are the key properties of (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene?
(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene has a molecular weight of 203.24 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene is sourced from PubChem (CID 143833775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).