5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide

C9H10N2O3 — CID 143099045

IUPAC5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide
SMILESCC1([N+](=O)[O-])C=CC=C(C(N)=O)C=C1
InChIInChI=1S/C9H10N2O3/c1-9(11(13)14)5-2-3-7(4-6-9)8(10)12/h2-6H,1H3,(H2,10,12)
InChIKeyFPWHYLZATAIMSA-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.56
Rot. Bonds2

About 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide

5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 143099045) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID143099045
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide
SMILESCC1([N+](=O)[O-])C=CC=C(C(N)=O)C=C1
InChIInChI=1S/C9H10N2O3/c1-9(11(13)14)5-2-3-7(4-6-9)8(10)12/h2-6H,1H3,(H2,10,12)
InChIKeyFPWHYLZATAIMSA-UHFFFAOYSA-N
XLogP0.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(acetamidomethyl)-5-methylcyclohepta-1,3,6-triene-1-carboxamide;2,2-dimethylpropane
CID 143740901
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)ethenamine
CID 170198624
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one
CID 146552983
cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride
CID 143307549
cyclohepta-1,3,6-triene-1-carboxamide
CID 53421645
N,N-diethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-carboxamide
CID 123661036
2-hydroxy-1,2-dimethylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 141455296
5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene
CID 139840069
1,5-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 175278219
5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
CID 88503459
(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 97303727

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide (CID 143099045) is 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide is CC1([N+](=O)[O-])C=CC=C(C(N)=O)C=C1.
What is the InChIKey of 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is FPWHYLZATAIMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-9(11(13)14)5-2-3-7(4-6-9)8(10)12/h2-6H,1H3,(H2,10,12).
What are the key properties of 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide?
5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 194.19 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-nitrocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 143099045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).