methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate

C10H11NO4 — CID 143758563

IUPACmethyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C10H11NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2,4-5,7H,3,6H2,1H3/b7-4+
InChIKeyHRLOGCMTDZDPSX-QPJJXVBHSA-N
MW209.20 g/mol
LogP1.60
Rot. Bonds3

About methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate

methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate (PubChem CID 143758563) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate
PubChem CID143758563
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=C([N+](=O)[O-])CC1
InChIInChI=1S/C10H11NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2,4-5,7H,3,6H2,1H3/b7-4+
InChIKeyHRLOGCMTDZDPSX-QPJJXVBHSA-N
XLogP1.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
methyl 4-fluoro-4-[(E)-2-nitroprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
CID 70524176
Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
Methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
methyl (2E)-8-nitronona-2,8-dienoate
CID 10656215
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate
CID 101156708
methyl (2Z,6Z,12E)-13-nitrotetradeca-2,6,12-trienoate
CID 101262435
(E)-methyl 3-(5-nitrocyclohex-1-en-1-yl)acrylate
CID 57892472
Methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
CID 59695266

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate (CID 143758563) is methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate is COC(=O)/C=C/C1=CC=C([N+](=O)[O-])CC1.
What is the InChIKey of methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate?
The InChIKey is HRLOGCMTDZDPSX-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H11NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2,4-5,7H,3,6H2,1H3/b7-4+.
What are the key properties of methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate?
methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate has a molecular weight of 209.20 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-nitrocyclohexa-1,3-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 143758563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).