methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal

C15H22N2O9 — CID 91801456

IUPACmethyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal
SMILESC=CC(=O)OC.COC(=O)C=C=CCC[N+](=O)[O-].O=CCCC[N+](=O)[O-]
InChIInChI=1S/C7H9NO4.C4H7NO3.C4H6O2/c1-12-7(9)5-3-2-4-6-8(10)11;6-4-2-1-3-5(7)8;1-3-4(5)6-2/h2,5H,4,6H2,1H3;4H,1-3H2;3H,1H2,2H3
InChIKeyCKQMISCTFZXKEY-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.13
Rot. Bonds9

About methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal

methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal (PubChem CID 91801456) has the molecular formula C15H22N2O9 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal.

Molecular Properties

Compound Namemethyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal
PubChem CID91801456
Molecular FormulaC15H22N2O9
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Namemethyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal
SMILESC=CC(=O)OC.COC(=O)C=C=CCC[N+](=O)[O-].O=CCCC[N+](=O)[O-]
InChIInChI=1S/C7H9NO4.C4H7NO3.C4H6O2/c1-12-7(9)5-3-2-4-6-8(10)11;6-4-2-1-3-5(7)8;1-3-4(5)6-2/h2,5H,4,6H2,1H3;4H,1-3H2;3H,1H2,2H3
InChIKeyCKQMISCTFZXKEY-UHFFFAOYSA-N
XLogP1.13
TPSA155.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal?
The IUPAC name of methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal (CID 91801456) is methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal.
What is the SMILES notation for methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal?
The canonical SMILES for methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal is C=CC(=O)OC.COC(=O)C=C=CCC[N+](=O)[O-].O=CCCC[N+](=O)[O-].
What is the InChIKey of methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal?
The InChIKey is CKQMISCTFZXKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4.C4H7NO3.C4H6O2/c1-12-7(9)5-3-2-4-6-8(10)11;6-4-2-1-3-5(7)8;1-3-4(5)6-2/h2,5H,4,6H2,1H3;4H,1-3H2;3H,1H2,2H3.
What are the key properties of methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal?
methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal has a molecular weight of 374.35 g/mol, XLogP of 1.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-nitrohexa-2,3-dienoate;methyl prop-2-enoate;4-nitrobutanal is sourced from PubChem (CID 91801456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).