2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate

C15H13N4O8- — CID 175684338

IUPAC2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
SMILESC/N=c1\cccccc1OC.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO.C6H3N3O7/c1-10-8-6-4-3-5-7-9(8)11-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7H,1-2H3;1-2,10H/p-1/b10-8+;
InChIKeyHYNXLIVWGBFDAK-VRTOBVRTSA-M
MW377.29 g/mol
LogP1.71
Rot. Bonds4

About 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate

2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate (PubChem CID 175684338) has the molecular formula C15H13N4O8- and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
PubChem CID175684338
Molecular FormulaC15H13N4O8-
Molecular Weight377.29 g/mol
Exact Mass377.07
IUPAC Name2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
SMILESC/N=c1\cccccc1OC.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO.C6H3N3O7/c1-10-8-6-4-3-5-7-9(8)11-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7H,1-2H3;1-2,10H/p-1/b10-8+;
InChIKeyHYNXLIVWGBFDAK-VRTOBVRTSA-M
XLogP1.71
TPSA174.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
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CID 59920571
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
2-methoxy-N-(2,4,6-trinitrophenoxy)aniline
CID 88595157
3-methylpyridin-1-ium;2,4,6-trinitrophenolate
CID 121007043
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate?
The IUPAC name of 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate (CID 175684338) is 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate.
What is the SMILES notation for 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate?
The canonical SMILES for 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate is C/N=c1\cccccc1OC.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate?
The InChIKey is HYNXLIVWGBFDAK-VRTOBVRTSA-M. The full InChI is InChI=1S/C9H11NO.C6H3N3O7/c1-10-8-6-4-3-5-7-9(8)11-2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-7H,1-2H3;1-2,10H/p-1/b10-8+;.
What are the key properties of 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate?
2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate has a molecular weight of 377.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate is sourced from PubChem (CID 175684338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).