4-methoxy-3-nitrohepta-2,4-diene

C8H13NO3 — CID 91460463

IUPAC4-methoxy-3-nitrohepta-2,4-diene
SMILESCC=C(C(=CCC)OC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-4-6-8(12-3)7(5-2)9(10)11/h5-6H,4H2,1-3H3
InChIKeyPTYJCRFAKTUSFA-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.11
Rot. Bonds4

About 4-methoxy-3-nitrohepta-2,4-diene

4-methoxy-3-nitrohepta-2,4-diene (PubChem CID 91460463) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-methoxy-3-nitrohepta-2,4-diene.

Molecular Properties

Compound Name4-methoxy-3-nitrohepta-2,4-diene
PubChem CID91460463
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-methoxy-3-nitrohepta-2,4-diene
SMILESCC=C(C(=CCC)OC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-4-6-8(12-3)7(5-2)9(10)11/h5-6H,4H2,1-3H3
InChIKeyPTYJCRFAKTUSFA-UHFFFAOYSA-N
XLogP2.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(2E,4E)-3-nitrohepta-2,4-dien-4-amine
CID 142131610
methyl (Z)-2-nitrobut-2-enoate
CID 12572507
2-nitropent-2-enoic acid
CID 150880149
methyl (2E,4Z,6Z)-2-[(E)-1-nitrobut-1-enyl]nona-2,4,6-trienoate
CID 163940692
methyl 6-[[(2E,4E)-3-nitrohepta-2,4-dien-4-yl]amino]pyridine-3-carboxylate
CID 155574552
(4E)-4-methoxyhepta-1,4-dien-3-one
CID 90944896
(E)-2-nitropent-2-en-1-ol
CID 6509824
methyl 2-[(2Z)-3-methoxy-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienyl]sulfanylacetate
CID 170086720
methyl 3-amino-2-nitroprop-2-enoate
CID 23278656
(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873903
(2Z,4E)-2,4-difluoro-3-nitrohepta-2,4-diene
CID 144607728
ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873902

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitrohepta-2,4-diene?
The IUPAC name of 4-methoxy-3-nitrohepta-2,4-diene (CID 91460463) is 4-methoxy-3-nitrohepta-2,4-diene.
What is the SMILES notation for 4-methoxy-3-nitrohepta-2,4-diene?
The canonical SMILES for 4-methoxy-3-nitrohepta-2,4-diene is CC=C(C(=CCC)OC)[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitrohepta-2,4-diene?
The InChIKey is PTYJCRFAKTUSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6-8(12-3)7(5-2)9(10)11/h5-6H,4H2,1-3H3.
What are the key properties of 4-methoxy-3-nitrohepta-2,4-diene?
4-methoxy-3-nitrohepta-2,4-diene has a molecular weight of 171.20 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitrohepta-2,4-diene is sourced from PubChem (CID 91460463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).