methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate

C9H9NO4 — CID 142831634

IUPACmethyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=CCC=C1
InChIInChI=1S/C9H9NO4/c1-14-9(11)7-4-2-3-5-8(6-7)10(12)13/h2,4-6H,3H2,1H3
InChIKeyYSDYGORVXHQATC-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.21
Rot. Bonds2

About methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate

methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 142831634) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID142831634
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])=CCC=C1
InChIInChI=1S/C9H9NO4/c1-14-9(11)7-4-2-3-5-8(6-7)10(12)13/h2,4-6H,3H2,1H3
InChIKeyYSDYGORVXHQATC-UHFFFAOYSA-N
XLogP1.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11127267
5-Fluoro-5-nitro-benzoic acid methyl ester
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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
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate
CID 143031734
methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
CID 143293851
(3,5-Difluoro-4-nitrocyclohepta-2,4,6-trien-1-yl) 2-methylprop-2-enoate
CID 144336742
Methyl 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 152508607
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
methyl (2Z,3E,5Z)-5-(1-fluoroethyl)-3-nitro-6-nitroso-2-propylidenehepta-3,5-dienoate
CID 167079863
Lithium;magnesium;ethyl 3-nitrobenzene-4-ide-1-carboxylate;dichloride
CID 176422072

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate (CID 142831634) is methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate is COC(=O)C1=CC([N+](=O)[O-])=CCC=C1.
What is the InChIKey of methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is YSDYGORVXHQATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-9(11)7-4-2-3-5-8(6-7)10(12)13/h2,4-6H,3H2,1H3.
What are the key properties of methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate?
methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 195.17 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 142831634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).