methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate

C9H9NO3 — CID 143788278

IUPACmethyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N=O)C=CC1
InChIInChI=1S/C9H9NO3/c1-13-9(11)7-3-2-4-8(10-12)6-5-7/h2,4-6H,3H2,1H3
InChIKeyJGQTXCUDXSIBJZ-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.70
Rot. Bonds2

About methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate

methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 143788278) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate
PubChem CID143788278
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=C(N=O)C=CC1
InChIInChI=1S/C9H9NO3/c1-13-9(11)7-3-2-4-8(10-12)6-5-7/h2,4-6H,3H2,1H3
InChIKeyJGQTXCUDXSIBJZ-UHFFFAOYSA-N
XLogP1.70
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-nitrocyclopenta-1,3-diene-1-carboxylate
CID 20619347
Ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate
CID 123442075
methyl (E)-3-(5-nitrocyclohepta-1,4,6-trien-1-yl)prop-2-enoate
CID 141988370
methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
CID 142285581
methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
CID 143208373
Methyl 5-aminocyclohepta-1,3,5-triene-1-carboxylate
CID 143659572
Ethane;methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate
CID 143788277
methyl (2E,3Z)-2-ethylidene-5-nitrohexa-3,5-dienoate
CID 156272280
methyl (2Z,4E,6E)-2-ethyl-3,4,8-trimethyl-7-nitronona-2,4,6,8-tetraenoate
CID 166948908
methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851443
Methyl 3-nitrocyclohepta-1,3,6-triene-1-carboxylate
CID 142831634

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate (CID 143788278) is methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate is COC(=O)C1=CC=C(N=O)C=CC1.
What is the InChIKey of methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is JGQTXCUDXSIBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-9(11)7-3-2-4-8(10-12)6-5-7/h2,4-6H,3H2,1H3.
What are the key properties of methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate?
methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 143788278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).