4-methyl-2-nitropenta-1,3-diene

C6H9NO2 — CID 143291767

IUPAC4-methyl-2-nitropenta-1,3-diene
SMILESC=C(C=C(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H9NO2/c1-5(2)4-6(3)7(8)9/h4H,3H2,1-2H3
InChIKeyNRAFIXIWOXPPGY-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.74
Rot. Bonds2

About 4-methyl-2-nitropenta-1,3-diene

4-methyl-2-nitropenta-1,3-diene (PubChem CID 143291767) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-methyl-2-nitropenta-1,3-diene.

Molecular Properties

Compound Name4-methyl-2-nitropenta-1,3-diene
PubChem CID143291767
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-methyl-2-nitropenta-1,3-diene
SMILESC=C(C=C(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H9NO2/c1-5(2)4-6(3)7(8)9/h4H,3H2,1-2H3
InChIKeyNRAFIXIWOXPPGY-UHFFFAOYSA-N
XLogP1.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.74
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

(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
CID 143715947
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046
2-nitrobuta-1,3-diene
CID 12591973
(NE)-N-[(4E)-4-methyl-6-nitrohepta-4,6-dien-3-ylidene]hydroxylamine
CID 121388661
4-[(2E)-4-nitropenta-2,4-dien-2-yl]pyridine
CID 126583837
ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal
CID 142968161
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid
CID 156802386
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873903
ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873902
3-nitrobut-3-en-2-ylidenetungsten
CID 59740835

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitropenta-1,3-diene?
The IUPAC name of 4-methyl-2-nitropenta-1,3-diene (CID 143291767) is 4-methyl-2-nitropenta-1,3-diene.
What is the SMILES notation for 4-methyl-2-nitropenta-1,3-diene?
The canonical SMILES for 4-methyl-2-nitropenta-1,3-diene is C=C(C=C(C)C)[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-nitropenta-1,3-diene?
The InChIKey is NRAFIXIWOXPPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(2)4-6(3)7(8)9/h4H,3H2,1-2H3.
What are the key properties of 4-methyl-2-nitropenta-1,3-diene?
4-methyl-2-nitropenta-1,3-diene has a molecular weight of 127.14 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitropenta-1,3-diene is sourced from PubChem (CID 143291767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).